Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
LIPK (2018 - Leishmania infantum - Protein Kinase)
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Data.csv
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3D Models
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Full name of ligand selected in the comparative docking column:
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Query
Structural Alignment (SA)
3D Modeling
Annotation
Ligands from PDB templates
Predicted Complexes
- pKd:[
‹nMol
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‹μMol
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‹mMol
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Query Sequence
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Significants
SA found
Seq Ident.
3D Core
(QMean Score)
Classification code
Uniprot
Pfam
Prosite
Smart
Cath
ECNumber
Binding Site
Ligands Found
(Procognate)
Profile
Complexes by comparative docking
(ligands from PDB templates)
ALL
ANP - [nb=84] --> .....ONIC ACID-ADENYLATE ESTER
ADP - [nb=80] --> ADENOSINE-5'-DIPHOSPHATE
ATP - [nb=57] --> ADENOSINE-5'-TRIPHOSPHATE
EDO - [nb=49] --> 1,2-ETHANEDIOL
STU - [nb=29] --> STAUROSPORINE
6G2 - [nb=20] --> .....l)methoxy]pyridin-2-amine
GOL - [nb=19] --> GLYCEROL
AMP - [nb=18] --> ADENOSINE MONOPHOSPHATE
DKI - [nb=17] --> .....TRIAZOLE-1-CARBOTHIOAMIDE
3RA - [nb=15] --> .....LAMINO)-4H-IMIDAZOL-4-ONE
ACP - [nb=14] --> .....ONIC ACID ADENYLATE ESTER
37J - [nb=13] --> .....,3-thiazole-4-carboxamide
WCX - [nb=12] --> .....L)PHENYL]ETHOXY}BENZAMIDE
7AA - [nb=12] --> .....inazoline-2-carboximidate
ED8 - [nb=12] --> .....Y}THIOPHENE-2-CARBOXAMIDE
0CK - [nb=12] --> .....OL-5-YL]PYRIMIDIN-2-AMINE
CK7 - [nb=11] --> .....L]-(3-NITRO-PHENYL)-AMINE
4WE - [nb=10] --> .....idin-1-yl)ethyl]benzamide
J60 - [nb=10] --> .....-1H-PYRROLE-3-CARBOXAMIDE
RRC - [nb=10] --> R-ROSCOVITINE
430 - [nb=9] --> .....Y}THIOPHENE-2-CARBOXAMIDE
BX1 - [nb=9] --> .....ERIDINE-4-CARBOXYLIC ACID
ATG - [nb=9] --> .....ORIC ACID-ADENYLATE ESTER
CPS - [nb=9] --> .....MONIO]-1-PROPANESULFONATE
NU6 - [nb=9] --> .....urin-2-yl]amino]benzamide
XK3 - [nb=9] --> .....OHEXANE-1-CARBOXYLIC ACID
38R - [nb=9] --> .....AMINO)PHENYL]ACETONITRILE
4E3 - [nb=9] --> .....inoline-6-carboxylic acid
WGZ - [nb=9] --> .....Y}THIOPHENE-2-CARBOXAMIDE
0XZ - [nb=9] --> .....)PIPERIDINE-4-CARBOXAMIDE
3AM - [nb=8] --> .....-YL] DIHYDROGEN PHOSPHATE
16W - [nb=8] --> .....O[3,4-D]PYRIMIDIN-4-AMINE
2AN - [nb=8] --> .....O-1-NAPHTHALENE SULFONATE
OL2 - [nb=8] --> .....-YL]-2-ETHOXYBENZOIC ACID
WI2 - [nb=8] --> .....ERIDINE-4-CARBOXYLIC ACID
1QG - [nb=7] --> .....L]PYRIDIN-2-YL}MORPHOLINE
Z3R - [nb=7] --> .....L)THIOPHENE-2-SULFONAMIDE
DTQ - [nb=7] --> .....-6,7-DIMETHOXYQUINAZOLINE
9WG - [nb=7] --> .....rrolo[3,4-b]pyridin-5-one
DBQ - [nb=7] --> DEBROMOHYMENIALDISINE
D15 - [nb=7] --> .....1H-INDAZOL-3-YL)BENZAMIDE
T3M - [nb=7] --> .....PYRAZIN-2-YL]BENZOIC ACID
ADN - [nb=7] --> ADENOSINE
CQ8 - [nb=7] --> .....AMINO]-N-METHYL-BENZAMIDE
6FB - [nb=7] --> .....[3,4-g]quinazolin-2-amine
GVD - [nb=6] --> .....,5-DIEN-1-YL]ACETONITRILE
8V7 - [nb=6] --> .....,3-thiazole-4-carboxamide
EQH - [nb=6] --> .....YCLOHEXANECARBOXYLIC ACID
PVB - [nb=6] --> PURVALANOL B
30E - [nb=6] --> .....ERIDINE-4-CARBOXYLIC ACID
VGK - [nb=6] --> .....PYRIDIN-3-YL]BENZOIC ACID
LZ9 - [nb=6] --> .....1H-pyrazole-3-carboxamide
TAK - [nb=6] --> .....PYRAZOLO[1,5-A]PYRIMIDINE
4VQ - [nb=6] --> .....-YL]-2-METHYLBENZOIC ACID
SAP - [nb=6] --> .....OSPHATE MONOTHIOPHOSPHATE
1QM - [nb=6] --> .....RIDO[2,3-F][1,4]OXAZEPINE
919 - [nb=6] --> .....HYLPYRIDINE-2-CARBOXAMIDE
V25 - [nb=6] --> .....L-1H-INDOLE-2-CARBOXYLATE
6Z5 - [nb=6] --> .....olo[2,3-d]pyrimidin-6-one
GNP - [nb=6] --> .....ONIC ACID-GUANYLATE ESTER
TT4 - [nb=6] --> .....,2,4-triazole-3,5-diamine
4SP - [nb=6] --> .....SULPHAMOYLANILINO) PURINE
24R - [nb=6] --> .....l]thiophene-2-carboxamide
4PV - [nb=5] --> .....ibenzo[b,e][1,4]diazepine
SS5 - [nb=5] --> .....N-3-YL]OXY}PROPAN-2-AMINE
AGS - [nb=5] --> .....ORIC ACID-ADENYLATE ESTER
1QN - [nb=5] --> .....2-YL}-N-METHYLMETHANAMINE
1QJ - [nb=5] --> .....-YL]PYRIDIN-2-YL}METHANOL
386 - [nb=5] --> .....,3-thiazole-4-carboxamide
1CK - [nb=5] --> .....1H-PYRAZOL-3-YL)BENZAMIDE
1RO - [nb=5] --> .....NO]-1,3-THIAZOL-4(5H)-ONE
7A7 - [nb=5] --> .....inazoline-2-carboximidate
3JA - [nb=5] --> .....-pyrrolo[2,3-d]pyrimidine
15G - [nb=5] --> .....RROLO[3,2-C]PYRIDIN-4-ONE
ADE - [nb=5] --> ADENINE
DMS - [nb=5] --> DIMETHYL SULFOXIDE
X4Z - [nb=5] --> .....YRAZOLE-5(3H)-CARBOXAMIDE
5R1 - [nb=5] --> .....YL]-2-METHOXYBENZOIC ACID
38Z - [nb=4] --> .....PYRROLIDINE-3-CARBOXAMIDE
3FE - [nb=4] --> .....rimidin-5-yl]benzonitrile
PFO - [nb=4] --> .....ol-5-yl}pyrimidin-2-amine
07U - [nb=4] --> .....-1-YL]PROPANE-1,2-DIAMINE
IE6 - [nb=4] --> .....L}THIOPHENE-2-SULFONAMIDE
4T3 - [nb=4] --> .....o[3,2-d]pyrimidin-4-amine
34L - [nb=4] --> .....HIAZOLO[5,4-E]INDOL-7-ONE
BK3 - [nb=4] --> .....O[3,4-D]PYRIMIDIN-4-AMINE
8GV - [nb=4] --> .....dihydro-1H-isoindol-1-one
IE4 - [nb=4] --> .....L}THIOPHENE-2-SULFONAMIDE
AUG - [nb=4] --> .....)pteridine-2,4,7-triamine
IE8 - [nb=4] --> .....3-B]PYRIDIN-3-YL}PYRIDINE
I17 - [nb=4] --> .....MINO)-9-CYCLOPENTYLPURINE
MMG - [nb=4] --> .....PYRIDIN-3-YL)BENZOIC ACID
RXZ - [nb=4] --> SPHINX31
6PV - [nb=4] --> .....enylamino)ethyl]benzamide
BRK - [nb=4] --> .....4-METHOXYPHENYL)METHANONE
BK1 - [nb=4] --> .....O[3,4-D]PYRIMIDIN-4-AMINE
5Z5 - [nb=4] --> .....-1H-PYRROLE-3-CARBOXAMIDE
35R - [nb=4] --> .....-YL]-1H-PYRAZOL-4-YL}UREA
6Z2 - [nb=4] --> .....olo[2,3-d]pyrimidin-6-one
6QB - [nb=4] --> .....imidin-4-yl]pyridin-2-one
5RC - [nb=3] --> .....l]thiophene-2-carboxamide
4EA - [nb=3] --> .....-YL}OXY)METHYL]ETHYLAMINE
NR9 - [nb=3] --> .....NO]-1,3-THIAZOL-4(5H)-ONE
3L0 - [nb=3] --> .....[1,4]BENZOXAZIN-2(1H)-ONE
34U - [nb=3] --> .....IN-8-YL}PIPERIDIN-4-AMINE
K66 - [nb=3] --> .....IMIDAZOL-1-YL]ACETIC ACID
3BM - [nb=3] --> .....XY}-3,4-DIFLUOROBENZAMIDE
4T6 - [nb=3] --> .....yl)pyrimidine-2,4-diamine
35X - [nb=3] --> .....5H-PYRROLO[2,3-B]PYRAZINE
CHU - [nb=3] --> .....N'-METHYLSULFURIC DIAMIDE
E91 - [nb=3] --> .....IDENE)METHYL]BENZOIC ACID
106 - [nb=3] --> .....YLAZO)-BENZENESULFONAMIDE
4WG - [nb=3] --> .....][1,4]benzodiazepin-6-one
609 - [nb=3] --> .....INOLINE-3-CARBOXYLIC ACID
16X - [nb=3] --> .....LPHENYL)PYRIMIDIN-2-AMINE
TRS - [nb=3] --> .....XYMETHYL-PROPANE-1,3-DIOL
U55 - [nb=3] --> .....)AMINO]BENZENESULFONAMIDE
2PY - [nb=3] --> .....INDOL-3-YL]PROPAN-2-AMINE
HFS - [nb=3] --> .....NESULFONYL)HOMOPIPERAZINE
2OL - [nb=3] --> .....6-YL}ETHYNYL)CYCLOHEXANOL
2P7 - [nb=3] --> .....YLAZETIDIN-1-YL)METHANONE
EZR - [nb=3] --> .....]-1H-INDAZOL-6-YL}ANILINE
6FD - [nb=3] --> .....]quinazoline-2,10-diamine
SMY - [nb=3] --> .....1-YL}-1-OXOPROPAN-2-AMINE
362 - [nb=3] --> .....5H-PYRROLO[2,3-B]PYRAZINE
36O - [nb=3] --> .....CLOHEXYL-9H-PURIN-6-AMINE
6EA - [nb=3] --> .....YRIDIN-5-YLOXY)-EHYLAMINE
363 - [nb=3] --> .....5H-PYRROLO[2,3-B]PYRAZINE
0WB - [nb=3] --> .....THIAZOL-4-YL}BENZONITRILE
JWS - [nb=3] --> .....ZIN-2-YL)-4-METHOXYPHENOL
77D - [nb=3] --> .....3-C]AZEPINE-3-CARBOXAMIDE
1PU - [nb=3] --> .....9-YL)-3-PYRIDIN-2-YL-UREA
2EA - [nb=3] --> .....-YL)OXY]METHYL}ETHYLAMINE
107 - [nb=3] --> .....N-2-YL-BENZENESULFONAMIDE
Z48 - [nb=3] --> .....-1H-PYRROLE-2-CARBOXAMIDE
R4L - [nb=3] --> .....][1,4]BENZODIAZEPIN-6-ONE
Y27 - [nb=3] --> .....L) CYCLOHEXANECARBOXAMIDE
B49 - [nb=3] --> .....-1H-PYRROLE-3-CARBOXAMIDE
TBS - [nb=3] --> .....7-TETRABROMOBENZOTRIAZOLE
3OR - [nb=3] --> .....NAN-2-YL)METHYL]BENZAMIDE
8R7 - [nb=3] --> .....uinolin-4-yl)benzoic acid
IRB - [nb=3] --> .....IINDOLE-5-CARBOXYLIC ACID
4E2 - [nb=3] --> .....inoline-6-carboxylic acid
HDT - [nb=3] --> .....)AMINO]BENZENESULFONAMIDE
YIX - [nb=3] --> .....6-YL]SULFANYL}BENZYL)UREA
EMO - [nb=3] --> .....8-TRIHYDROXYANTHRAQUINONE
4PY - [nb=3] --> .....N-3-YL]OXY}PROPAN-2-AMINE
BEN - [nb=3] --> BENZAMIDINE
8R4 - [nb=3] --> .....pyridin-3-yl)benzoic acid
046 - [nb=3] --> .....O-1H-INDOLE-1-CARBOXAMIDE
4R0 - [nb=3] --> .....,4-triazole-1-carboxamide
19A - [nb=3] --> .....-1H-PYRROLE-2-CARBOXAMIDE
X03 - [nb=2] --> .....INDAZOLE-3-CARBOHYDRAZIDE
LS3 - [nb=2] --> .....,3-DIHYDRO-2H-INDOL-2-ONE
EUI - [nb=2] --> .....L]AZETIDIN-1-YL]METHANONE
6BU - [nb=2] --> .....l)cyclopropanecarboxamide
X06 - [nb=2] --> .....1,3,5-TRIAZIN-2-YL)PHENOL
3JW - [nb=2] --> Baricitinib
GAB - [nb=2] --> 3-AMINOBENZOIC ACID
LI8 - [nb=2] --> .....L)-2,2-DIMETHYLMALONAMIDE
4V8 - [nb=2] --> .....in-5-yl]pyridin-2(1H)-one
GMG - [nb=2] --> .....N-3-YL)PHENYL]ACETIC ACID
X14 - [nb=2] --> .....2H-INDAZOLE-3-CARBOXAMIDE
4TW - [nb=2] --> .....yl)amino]phenyl}acetamide
YQY - [nb=2] --> .....YL)AMINO]PHENYL]METHANONE
SU9 - [nb=2] --> .....ETHOXY-1H-INDOL-2(3H)-ONE
IEO - [nb=2] --> .....)-1H-INDOLE-7-CARBOXAMIDE
H52 - [nb=2] --> .....)SULFONYL]-HOMOPIPERAZINE
404 - [nb=2] --> .....DIN-5-YL]AMINO}BUTAN-1-OL
33A - [nb=2] --> .....-1H-PYRROLE-2-CARBOXAMIDE
X11 - [nb=2] --> .....1,3,5-TRIAZIN-2-YL)PHENOL
YTX - [nb=2] --> .....anyl-phenyl)ethanoic acid
F8E - [nb=2] --> .....IMIDIN-4-YLAMINO)BENZOATE
E94 - [nb=2] --> .....}THIOPHENE-3-CARBONITRILE
WUL - [nb=2] --> .....URO[3,2-D]PYRIMIDIN-4-ONE
3UL - [nb=2] --> .....yl]-4-pyridinecarboxamide
5Y0 - [nb=2] --> .....YL-PHENYL)AMINO]BENZAMIDE
2PU - [nb=2] --> .....-YL-1H-PYRAZOL-3-YL)-UREA
5VS - [nb=2] --> .....l)-3~{H}-quinazolin-4-one
LS1 - [nb=2] --> .....]AMINO}BENZENESULFONAMIDE
4RM - [nb=2] --> .....ne)-1,3-thiazolidin-4-one
ALH - [nb=2] --> .....5H]PYRROLO[2,3-B]PYRAZINE
K74 - [nb=2] --> .....L-2-YL)SULFANYL]ACETAMIDE
5ID - [nb=2] --> .....)TETRAHYDROFURAN-3,4-DIOL
4QV - [nb=2] --> .....-bibenzimidazol-2(3H)-one
IPV - [nb=2] --> .....-yl]amino]phenyl]methanol
5FI - [nb=2] --> .....OMETHYL)-1H-BENZIMIDAZOLE
K8X - [nb=2] --> .....ETRAIODO-1H-BENZIMIDAZOLE
PGO - [nb=2] --> S-1,2-PROPANEDIOL
A0H - [nb=2] --> .....BENZYL)METHANESULFONAMIDE
1N1 - [nb=2] --> .....,3-THIAZOLE-5-CARBOXAMIDE
4V9 - [nb=2] --> .....H-pyrazolo[4,3-c]pyridine
4KK - [nb=2] --> .....,3-thiazol-2-yl]acetamide
7YG - [nb=2] --> .....-YLPYRAZINE-2-CARBOXAMIDE
4VB - [nb=2] --> .....in-5-yl]pyridin-2(1H)-one
NIO - [nb=2] --> NICOTINIC ACID
BD2 - [nb=2] --> .....2-HYDROXYBENZOYL)BENZOATE
4BM - [nb=2] --> .....ODOPHENYL)AMINO]BENZAMIDE
TC0 - [nb=2] --> .....-[1,1'-BIPHENYL]-2,4-DIOL
M77 - [nb=2] --> .....N-1-SULFONYL)ISOQUINOLINE
4KT - [nb=2] --> .....-4-yl]benzenecarbonitrile
82A - [nb=2] --> .....-1H-PYRROLE-2-CARBOXAMIDE
4QX - [nb=2] --> .....,4-triazole-1-carboxamide
LS2 - [nb=2] --> .....PHENYL}METHANESULFONAMIDE
X0A - [nb=2] --> .....AZIN-2-YL]-4-CHLOROPHENOL
3OS - [nb=2] --> .....XY)IMINO]METHYL}BENZAMIDE
X01 - [nb=2] --> .....YL)-4-HYDROXYBENZONITRILE
AUE - [nb=2] --> .....)pteridine-2,4,7-triamine
F29 - [nb=2] --> .....O[3,4-C]PYRIDAZIN-3-AMINE
583 - [nb=2] --> .....yrazole-3,4-diyl)diphenol
4RJ - [nb=2] --> .....yridine-3-carboxylic acid
X6A - [nb=2] --> .....4-CHLORO-5-NITROBENZAMIDE
EPE - [nb=2] --> .....AZINE ETHANESULFONIC ACID
B8L - [nb=2] --> .....5-METHOXYBENZOYL)BENZOATE
3JB - [nb=2] --> .....rimidin-5-yl}benzonitrile
4RK - [nb=2] --> .....ne]-1,3-thiazolidin-4-one
54G - [nb=2] --> .....roxy-5-methylbenzoic acid
EZV - [nb=2] --> .....]-1H-INDAZOL-6-YL}ANILINE
FRZ - [nb=2] --> .....O[3,4-C]PYRIDAZIN-3-AMINE
MNX - [nb=2] --> .....OXY-4-NITRO-XANTHEN-9-ONE
X07 - [nb=2] --> .....-YLMETHYL)AMINO]BENZAMIDE
MP7 - [nb=2] --> .....DROPYRIDINE-3-CARBOXAMIDE
6QH - [nb=2] --> .....1,3-oxazole-4-carboxamide
1QO - [nb=2] --> .....IN-3-YL)PYRIMIDIN-2-AMINE
4T5 - [nb=2] --> .....yl)pyrimidine-2,4-diamine
2NR - [nb=2] --> .....L)-1,3-BENZOXAZOL-2-AMINE
5BM - [nb=2] --> .....THYLIDENE}BUTANEDINITRILE
B1L - [nb=2] --> .....AN-4-YL 4-HYDROXYBENZOATE
584 - [nb=2] --> .....dihydropteridin-6(5H)-one
626 - [nb=2] --> .....-C]PYRAZOL-3-YL]BENZAMIDE
FH3 - [nb=2] --> .....DIN-3-YL)METHYL)ACETAMIDE
R78 - [nb=2] --> .....LPIPERIDIN-4-YL)BENZAMIDE
GR9 - [nb=2] --> .....-YLPYRAZINE-2-CARBOXAMIDE
K88 - [nb=2] --> .....O-1H-INDOLE-5-SULFONAMIDE
6UI - [nb=2] --> .....1H-IMIDAZOL-5-YL]PYRIDINE
6U1 - [nb=2] --> .....3-thiazol-2-yl]ethanamide
2KC - [nb=2] --> .....4-YL}AMINO)-5-BROMOPHENOL
AK2 - [nb=1] --> .....YL]-1,3-THIAZOL-2-YL}UREA
PV1 - [nb=1] --> .....H-ISOINDOL-2-YL)METHANONE
79D - [nb=1] --> .....lpiperidin-4-yl)benzamide
4KH - [nb=1] --> .....,3-thiazol-2-yl]benzamide
1SB - [nb=1] --> .....HOXYPHENYL)ACETOHYDRAZIDE
4VF - [nb=1] --> .....o[1,2-a]pyrazin-1(2H)-one
6LQ - [nb=1] --> .....YL]PYRIDINE-3-CARBOXAMIDE
2SB - [nb=1] --> .....]-2-PHENYLETHANEHYDRAZIDE
LY4 - [nb=1] --> .....11-TETRAHYDRO-9H,18H-5,21
R09 - [nb=1] --> .....1H-IMIDAZOL-4-YL}PYRIDINE
0JW - [nb=1] --> .....YPHENYL)PROP-2-ENENITRILE
2NK - [nb=1] --> .....HENYL]PYRIDIN-3-YL}PHENOL
CZ0 - [nb=1] --> .....-2H-BENZO[G]CHROMEN-2-ONE
59T - [nb=1] --> .....2,3-d]pyrimidin-7(8H)-one
EBD - [nb=1] --> .....AMINO)PHENYL]ACETONITRILE
KS1 - [nb=1] --> .....O[3,4-D]PYRIMIDIN-4-AMINE
6SH - [nb=1] --> .....yl-pyrazole-4-carboxamide
SZ6 - [nb=1] --> .....L)-2,4-DIHYDROXYBENZAMIDE
AGI - [nb=1] --> .....YPHENYL)-4H-CHROMEN-4-ONE
X63 - [nb=1] --> .....L)AMINO]-5-NITROBENZAMIDE
EK5 - [nb=1] --> .....-1H-PYRROLE-2-CARBOXAMIDE
517 - [nb=1] --> .....ETHYL]-2H-INDOL-5-YL}UREA
T3C - [nb=1] --> .....PYRIMIDINE-5-CARBONITRILE
NVX - [nb=1] --> .....3-YL]-3H-QUINAZOLIN-4-ONE
090 - [nb=1] --> .....NAZOLIN-5-YL)NICOTINAMIDE
664 - [nb=1] --> .....RROLO[3,2-C]PYRIDIN-4-ONE
AK5 - [nb=1] --> .....METHOXY-N-PHENYLBENZAMIDE
7TJ - [nb=1] --> .....O]METHYL}BENZYL)BENZAMIDE
EK9 - [nb=1] --> .....-1H-PYRROLE-2-CARBOXAMIDE
YTP - [nb=1] --> .....Y-3-METHYLPHENYL)ETHANONE
4VG - [nb=1] --> .....1,2-a][1,4]diazepin-1-one
IQB - [nb=1] --> .....-ISOQUINOLINE SULFONAMIDE
A03 - [nb=1] --> .....NTAAZATETRACOSAN-24-AMIDE
E86 - [nb=1] --> .....-1H-PYRROLE-2-CARBOXAMIDE
5EZ - [nb=1] --> .....OXY]ISOQUINOLIN-1(2H)-ONE
2FR - [nb=1] --> .....N-1-YL)PHENYL]PROPANAMIDE
BUD - [nb=1] --> (2S,3S)-BUTANE-2,3-DIOL
JPZ - [nb=1] --> QUINAZOLIN-4(1H)-ONE
2WE - [nb=1] --> .....,3-THIAZOLE-5-CARBOXAMIDE
939 - [nb=1] --> .....-1H-PYRROLE-3-CARBOXAMIDE
RDC - [nb=1] --> RADICICOL
GUI - [nb=1] --> .....YL)PYRIMIDINE-2,4-DIAMINE
7FE - [nb=1] --> .....l)phenyl]methyl]benzamide
97B - [nb=1] --> .....4-D][2]BENZAZEPIN-2-AMINE
G95 - [nb=1] --> .....L)THIOPHENE-2-CARBOXAMIDE
S69 - [nb=1] --> .....HOXYPHENYL)ACETOHYDRAZIDE
HNA - [nb=1] --> .....OXY-4-NITRO-ANTHRAQUINONE
CQ6 - [nb=1] --> .....O[3,4-D]PYRIMIDIN-2-AMINE
58C - [nb=1] --> .....lin-8-yl]oxy}cyclohexanol
2QU - [nb=1] --> .....O[3,2-D]PYRIMIDIN-4-AMINE
54Z - [nb=1] --> .....ethoxy)phenyl]methanamine
AG1 - [nb=1] --> RUTHENIUM PYRIDOCARBAZOLE
8BQ - [nb=1] --> .....3-YL]-3H-QUINAZOLIN-4-ONE
0WH - [nb=1] --> .....OROMETHYL)PHENYL]ETHANONE
1LT - [nb=1] --> .....OLIDINE-1,2-DICARBOXAMIDE
X39 - [nb=1] --> .....)PIPERIDINE-4-CARBOXAMIDE
620 - [nb=1] --> .....-1H-tetrazole-1,5-diamine
ABQ - [nb=1] --> .....NO}PYRAZIN-2-YL)METHANONE
LU2 - [nb=1] --> .....IHYDROXY-4H-CHROMEN-4-ONE
DW1 - [nb=1] --> RUTHENIUM PYRIDOCARBAZOLE
P55 - [nb=1] --> .....5]TRIAZINE-8-CARBONITRILE
P63 - [nb=1] --> .....-YLAMINO)PHENYL)ACETAMIDE
3Z3 - [nb=1] --> .....-dihydro-3H-pyrazol-3-one
P49 - [nb=1] --> .....AZOLINE-3-CARBOXYLIC ACID
1WU - [nb=1] --> .....2,1-BENZOXABOROL-1(3H)-OL
0BX - [nb=1] --> .....N-2-YL]AMINO}BENZOIC ACID
65R - [nb=1] --> .....,3-thiazol-2-yl]acetamide
3D9 - [nb=1] --> .....-f][1,2,4]triazin-4-amine
FH5 - [nb=1] --> .....PYRROLIDIN-3-YL)ACETAMIDE
FS9 - [nb=1] --> .....]PIPERIDINE-4-CARBOXAMIDE
7FW - [nb=1] --> .....}-(phenylmethyl)benzamide
0RF - [nb=1] --> .....AN-2-YLAMINO)PROPAN-1-ONE
FLL - [nb=1] --> .....HEDRAL RU-PYRIDOCARBAZOLE
495 - [nb=1] --> .....hlorophthalazin-1(2H)-one
JMZ - [nb=1] --> .....-4-YL)-1H-INDAZOL-3-AMINE
4SB - [nb=1] --> .....]-2-PHENYLBUTANEHYDRAZIDE
AN2 - [nb=1] --> AMP PHOSPHORAMIDATE
QCT - [nb=1] --> .....Y-ALPHA-L-MANNOPYRANOSIDE
K44 - [nb=1] --> .....IDAZO[1,2-A]BENZIMIDAZOLE
FRS - [nb=1] --> .....HIAZOL-2(3H)-YLIDENE]UREA
X65 - [nb=1] --> .....OYLBENZYL)AMINO]BENZAMIDE
4P4 - [nb=1] --> .....phthyridine-5-carboxamide
SL0 - [nb=1] --> .....Y-ALPHA-L-MANNOPYRANOSIDE
IQ6 - [nb=1] --> .....IDIN-3-YL)PYRIDIN-2-AMINE
X4B - [nb=1] --> .....-YLMETHYL)AMINO]BENZAMIDE
QK0 - [nb=1] --> .....NZOTHIAZOL-2-YL]ACETAMIDE
1J3 - [nb=1] --> .....LPIPERAZIN-1-YL)BENZAMIDE
P29 - [nb=1] --> .....5]TRIAZINE-8-CARBONITRILE
5GA - [nb=1] --> .....2-yl)-1,3-thiazol-2-amine
55E - [nb=1] --> .....PHENYLPYRIMIDIN-2(5H)-ONE
BRW - [nb=1] --> 6-BROMOINDIRUBIN-3'-OXIME
T9N - [nb=1] --> .....PYRIMIDINE-5-CARBONITRILE
YJA - [nb=1] --> .....3-FLUOROPHENYL)ETHANAMIDE
MNY - [nb=1] --> .....4-DIHYDROXY-ANTHRAQUINONE
ATU - [nb=1] --> .....AZEPINO[4,5-B]INDOL-6-ONE
INR - [nb=1] --> .....BIINDOLE-5'-SULFONIC ACID
3SB - [nb=1] --> .....]-2-PHENYLETHANEHYDRAZIDE
BH9 - [nb=1] --> .....-A]PYRIDIN-2-YL]BENZAMIDE
HC4 - [nb=1] --> 4'-HYDROXYCINNAMIC ACID
AFE - [nb=1] --> .....Y-ALPHA-L-MANNOPYRANOSIDE
E62 - [nb=1] --> .....tetradecine-1,7(8H)-dione
22T - [nb=1] --> .....]OXY-2H-ISOQUINOLIN-1-ONE
4W1 - [nb=1] --> .....enzothiophen-3-ylmethanol
DX4 - [nb=1] --> .....ihydro-6H-purine-6-thione
QUE - [nb=1] --> .....3',4'-PENTAHYDROXYFLAVONE
3D8 - [nb=1] --> .....-f][1,2,4]triazin-4-amine
G93 - [nb=1] --> .....YL}-2-METHYLBUT-3-EN-2-OL
5BS - [nb=1] --> .....)amino]benzenesulfonamide
K32 - [nb=1] --> .....-1H,3H-BENZIMIDAZOL-2-ONE
SM9 - [nb=1] --> .....IMETHYLBENZENESULFONAMIDE
E28 - [nb=1] --> .....-1H-PYRROLE-2-CARBOXAMIDE
EK6 - [nb=1] --> .....ZOL-4-YL]BENZYL}GLYCINATE
E71 - [nb=1] --> .....1H-PYRROLO[2,3-B]PYRIDINE
0BZ - [nb=1] --> .....N-2-YL}AMINO)BENZOIC ACID
H1N - [nb=1] --> .....OL-5-YL]ETHANESULFONAMIDE
SB5 - [nb=1] --> .....O-4-PYRIMIDINYL)IMIDAZOLE
OS1 - [nb=1] --> RUTHENIUM OCTASPORINE
E63 - [nb=1] --> .....-DIHYDRO-3H-INDAZOL-3-ONE
SYP - [nb=1] --> .....L}AMINO)ETHYL]PROPANAMIDE
FAL - [nb=1] --> .....DIMETHYLAMINO)PROPAN-2-OL
253 - [nb=1] --> .....NAPHTHYRIDINE-3,6-DIAMINE
G11 - [nb=1] --> .....YL)PYRIDINE-3-CARBOXAMIDE
1L7 - [nb=1] --> .....RIDIN-4-YL)PROP-2-ENAMIDE
7F9 - [nb=1] --> .....,4-bis(oxidanyl)benzamide
RFZ - [nb=1] --> .....URANOSYL-1H-BENZIMIDAZOLE
P19 - [nb=1] --> .....,3,5]TRIAZINE-2,4-DIAMINE
464 - [nb=1] --> .....RIDIN-1-YLETHYL)BENZAMIDE
TO1 - [nb=1] --> .....PYRIMIDINE-5-CARBONITRILE
IQA - [nb=1] --> .....NAZOLIN-7-YL)-ACETIC ACID
ZZL - [nb=1] --> .....N-2-YL]AMINO}BENZOIC ACID
X19 - [nb=1] --> .....2H-INDAZOLE-3-CARBOXAMIDE
OT5 - [nb=1] --> .....APHTHYRIDIN-3-YL]ETHANONE
G12 - [nb=1] --> .....4-METHYL-2H-CHROMEN-2-ONE
HBD - [nb=1] --> 4-HYDROXYBENZAMIDE
X62 - [nb=1] --> .....L]AMINO}-5-NITROBENZAMIDE
I5S - [nb=1] --> .....XY)ETHYLAMINO)ETHYL)AMIDE
5FJ - [nb=1] --> .....H-imidazole-5-carboxamide
093 - [nb=1] --> .....LTHIAZOLE-2-YL)-ACETAMIDE
59N - [nb=1] --> .....2,3-d]pyrimidin-7(8H)-one
X6K - [nb=1] --> .....ORPHOLIN-4-YLPYRIDO[3',2'
9JS - [nb=1] --> .....azin-3-yl}amino)benzamide
9EM - [nb=1] --> .....3-dimethylpiperazin-2-one
1J4 - [nb=1] --> .....LPIPERIDIN-4-YL)BENZAMIDE
OLO - [nb=1] --> OLOMOUCINE
B45 - [nb=1] --> .....HYDROQUINAZOLIN-2(1H)-ONE
P44 - [nb=1] --> .....5]TRIAZINE-8-CARBONITRILE
DB8 - [nb=1] --> .....]QUINOLINE-3-CARBONITRILE
HBM - [nb=1] --> .....MINO-PHENYL)-ETHYL]-AMIDE
54S - [nb=1] --> .....yphenyl)-beta-alaninamide
JOZ - [nb=1] --> .....YDROISOQUINOLIN-1(2H)-ONE
79C - [nb=1] --> .....lpiperidin-4-yl)benzamide
1FB - [nb=1] --> .....o[3,4-d]pyrimidin-4-amine
9ZP - [nb=1] --> .....ROPYL-3-METHOXY-BENZAMIDE
6TT - [nb=1] --> .....]amino]phenyl]propanamide
3DC - [nb=1] --> .....-f][1,2,4]triazin-4-amine
39Z - [nb=1] --> .....-YL)ETHYL]-2H-INDOL-2-ONE
IBI - [nb=1] --> .....AMINO}-3-METHOXYBENZAMIDE
XYA - [nb=1] --> .....TETRAHYDRO-FURAN-3,4-DIOL
YSO - [nb=1] --> .....H-INDAZOLE-4-CARBONITRILE
DRN - [nb=1] --> BISINDOLYLMALEIMIDE IX
GD9 - [nb=1] --> .....L-THIENO[3,2-D]PYRIMIDINE
3FR - [nb=1] --> .....YL)BIPHENYL-2-CARBOXAMIDE
6PB - [nb=1] --> .....OPHENYL)-7H-PURIN-2-AMINE
MES - [nb=1] --> .....LINO)-ETHANESULFONIC ACID
XR1 - [nb=1] --> .....2,3-D]PYRIMIDIN-7(8H)-ONE
2NS - [nb=1] --> .....L)-1,3-BENZOXAZOL-2-AMINE
5I1 - [nb=1] --> .....(DIMETHYLAMINO)BUTANAMIDE
L20 - [nb=1] --> .....N-3-YL]OXY}PROPAN-2-AMINE
AK7 - [nb=1] --> .....IFLUOROMETHYL)PHENYL]UREA
TMU - [nb=1] --> .....TRO-1,3-THIAZOL-2-YL)UREA
G98 - [nb=1] --> .....YL]-2-METHYLBUT-3-EN-2-OL
3K7 - [nb=1] --> .....o[1,2-b]pyridazin-8-amine
X37 - [nb=1] --> .....-4-YL)PIPERIDIN-4-AMINIUM
K25 - [nb=1] --> .....L-1H-BENZIMIDAZOL-2-AMINE
K68 - [nb=1] --> .....IMIDAZOL-1-YL)ACETIC ACID
553 - [nb=1] --> .....RROLO[3,2-C]PYRIDIN-4-ONE
AK1 - [nb=1] --> .....IFLUOROMETHYL)PHENYL]UREA
8H1 - [nb=1] --> .....[2,7]NAPHTHYRIDIN-4-AMINE
K37 - [nb=1] --> .....ULFANYL)-1H-BENZIMIDAZOLE
34W - [nb=1] --> .....-YL]-2-OXOETHYL}ACETAMIDE
4W5 - [nb=1] --> .....2H-indazole-5-carboxylate
2WF - [nb=1] --> .....L]CYCLOPROPANECARBOXAMIDE
G96 - [nb=1] --> .....YL]-2-METHYLBUT-3-EN-2-OL
T3E - [nb=1] --> .....]AMINO]BENZENESULFONAMIDE
SBC - [nb=1] --> .....-E]INDAZOLE-3-CARBOXAMIDE
MP6 - [nb=1] --> .....,6]NAPHTHYRIDIN-1(4H)-ONE
Z92 - [nb=1] --> .....-DIHYDRO-3H-PYRAZOL-3-ONE
GVP - [nb=1] --> .....OL-4-YL)PHENYL]PIPERIDINE
XZN - [nb=1] --> .....]QUINOLINE-3-CARBONITRILE
0C0 - [nb=1] --> .....N-2-YL]AMINO}BENZOIC ACID
92P - [nb=1] --> .....YRIDINE-3-CARBOXYLIC ACID
VGG - [nb=1] --> .....O[3,4-D]PYRIMIDIN-4-AMINE
SB4 - [nb=1] --> .....-4-PYRIMIDINYL)-IMIDAZOLE
AJZ - [nb=1] --> .....2-D]PYRIMIDIN-2-YL)PHENOL
AK3 - [nb=1] --> .....IFLUOROMETHYL)PHENYL]UREA
5W3 - [nb=1] --> .....yl]amino]ethyl]ethanamide
P01 - [nb=1] --> .....AMINO)-3-METHYLBUTAN-1-OL
L9L - [nb=1] --> .....,3-DIHYDRO-2H-INDOL-2-ONE
KSA - [nb=1] --> K-252A
NVV - [nb=1] --> .....3-YL]-3H-QUINAZOLIN-4-ONE
H8H - [nb=1] --> .....-YLOXY)QUINAZOLIN-4-AMINE
679 - [nb=1] --> .....L-3-YLAMINO]-BENZOIC ACID
937 - [nb=1] --> .....-G]INDAZOLE-3-CARBOXAMIDE
A67 - [nb=1] --> .....-D-ARGINYL-D-ARGININAMIDE
Targets
for screening
Sort by entries
[Nb of SA]
[Best Ident]
[Best Score]
Main Code
[Name]
[Number]
[Number]
Distribution of CDocking pKd
[Number]
50
LinJ_21_1320
27
58%
0.50
PF00069
C1_S1
24 -
(4)
19
3
/
10
/
8
14
51
LinJ_27_2570
24
47%
0.55
PF00069
C1_S1
23 -
(2)
20
- /
8
/
9
16
52
LinJ_26_2540
20
31%
0.48
PF00069
C1_S1
23 -
(5)
8
- / - /
4
0
53
LinJ_04_0650
20
32%
0.27
PF00069
23 -
(5)
?
- / - / -
0
54
LinJ_21_1000
22
43%
?
PF00069
C1_S1
23 -
(4)
14
- / - /
6
0
55
LinJ_27_1700
20
32%
0.47
PF00069
C1_S1
23 -
(1)
11
- /
2
/
6
0
56
LinJ_06_0660
25
31%
0.53
PF00069
C1_S1
23 -
(5)
16
1
/
9
/
4
4
57
LinJ_36_1580
20
34%
0.50
PF00069
22 -
(0)
4
- / - / -
0
58
LinJ_07_1050
20
33%
0.48
PF00069
C1_S1
22 -
(3)
8
- /
2
/
1
0
59
LinJ_14_1510
21
46%
0.54
PF00069
C1_S1
22 -
(4)
20
1
/
13
/
2
1
60
LinJ_19_1480
21
43%
0.55
PF00069
C1_S1
22 -
(0)
20
- /
9
/
10
14
61
LinJ_04_1230
20
37%
0.46
PF00069
C1_S1
22 -
(1)
4
- / - /
2
0
62
LinJ_36_0780
22
51%
0.43
PF00069
C1_S1
22 -
(4)
18
1
/
10
/
7
12
63
LinJ_31_1870
15
24%
0.29
PF00069
22 -
(0)
?
- / - / -
0
64
LinJ_36_0970
21
32%
0.48
PF00069
C1_S1
22 -
(0)
12
- /
3
/
3
1
65
LinJ_26_0950
19
39%
0.44
PF00069
C1_S1
22 -
(4)
10
1
/
3
/
3
1
66
LinJ_13_0670
22
34%
0.41
PF00069
C1_S1
22 -
(3)
8
- / - /
2
0
67
LinJ_11_0110
19
30%
0.50
PF00069
C1_S1
21 -
(2)
2
- / - /
1
0
68
LinJ_30_0370
22
44%
0.45
PF00069
C1_S1
21 -
(0)
13
1
/
8
/
2
3
69
LinJ_28_0550
20
44%
0.59
PF00069
C1_S1
21 -
(4)
20
1
/
14
/
4
8
70
LinJ_07_0770
18
28%
0.27
PF00069
C1_S1
21 -
(5)
2
- / - /
1
0
71
LinJ_30_2930
20
37%
0.53
PF00069
C1_S1
21 -
(2)
20
- /
5
/
6
1
72
LinJ_11_0250
18
30%
0.52
PF00069
C1_S1
21 -
(5)
9
- / - /
5
0
73
LinJ_29_1420
19
35%
0.47
PF00069
C1_S1
21 -
(3)
20
- /
10
/
4
1
74
LinJ_03_0200
20
38%
0.54
PF00069
C1_S1
21 -
(6)
5
- /
2
/
1
0
75
LinJ_29_0250
15
37%
0.44
PF09202
C3_S1
21 -
(0)
4
- / - /
4
2
76
LinJ_15_1180
19
35%
0.41
PF00069
C1_S1
21 -
(4)
18
- /
8
/
5
2
77
LinJ_29_2680
21
46%
0.56
PF00069
C1_S1
21 -
(2)
20
1
/
14
/
3
9
78
LinJ_21_0190
20
35%
0.49
PF00069
C1_S1
21 -
(2)
8
- /
1
/
3
0
79
LinJ_20_0970
22
42%
0.34
PF00069
C1_S1
21 -
(7)
12
- / - /
5
0
80
LinJ_26_2460
20
32%
0.44
PF00069
21 -
(2)
0
- / - / -
0
81
LinJ_36_2760
20
27%
0.42
PF00069
C2_S1
21 -
(5)
2
- / - /
1
0
82
LinJ_25_2070
21
38%
0.36
PF00069
C1_S1
20 -
(5)
13
- /
1
/
2
0
83
LinJ_17_0550
20
34%
0.38
PF00069
C1_S1
20 -
(4)
14
- /
3
/
3
1
84
LinJ_06_1220
20
38%
0.48
PF08912
C1_S1
20 -
(3)
18
1
/
6
/
8
7
85
LinJ_31_3070
21
36%
0.48
PF00069
C1_S1
20 -
(6)
19
- /
1
/
8
1
86
LinJ_28_1800
21
37%
0.55
PF00433
C1_S1
20 -
(3)
16
- /
9
/
3
7
87
LinJ_31_2960
19
32%
0.45
PF07653
C1_S1
20 -
(0)
5
- / - /
2
0
88
LinJ_24_1800
20
33%
?
PF00069
C1_S1
20 -
(4)
11
1
/
6
/
1
1
89
LinJ_30_0620
22
40%
0.53
PF00069
C1_S1
20 -
(4)
13
- /
3
/
3
2
90
LinJ_12_0016
14
32%
0.41
PF00069
C1_S1
20 -
(4)
4
- /
1
/
3
0
91
LinJ_27_1290
20
36%
0.25
PF00069
C1_S1
20 -
(4)
9
- /
4
/
3
0
92
LinJ_35_3220
20
30%
0.43
PF00069
C2_S1
20 -
(6)
5
- / - /
3
0
93
LinJ_33_2100
20
33%
0.41
PF00069
C1_S1
20 -
(5)
13
- /
4
/
3
0
94
LinJ_27_1680
20
36%
0.58
PF00069
20 -
(0)
?
- / - / -
0
95
LinJ_30_2140
20
32%
0.39
PF00069
C2_S1
20 -
(3)
3
- / - /
1
0
96
LinJ_24_1500
25
36%
0.48
PF00069
C1_S1
20 -
(5)
19
- /
7
/
5
4
97
LinJ_35_2370
19
29%
0.45
PF00069
C1_S1
20 -
(0)
5
- /
3
/ -
0
98
LinJ_30_1780
20
32%
0.39
PF00069
C1_S1
20 -
(5)
13
- /
1
/
5
0
99
LinJ_26_1710
21
33%
0.42
PF00069
C1_S1
20 -
(5)
13
- /
3
/
4
0
100
LinJ_32_0120
20
36%
0.47
PF00069
C1_S1
19 -
(0)
19
- /
8
/
8
9
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