Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
LIPK (2018 - Leishmania infantum - Protein Kinase)
Download : Data.csv | 3D Common Core | 3D Models

Tab legend : Full name of ligand selected in the comparative docking column: General color information : Quality: [ Good | Correct | Uncertain ]

Query		Structural Alignment (SA)		3D Modeling	Annotation	Ligands from PDB templates			Predicted Complexes - pKd:[ ‹nMol | ‹μMol | ‹mMol ]
	Query Sequence Filter:	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_32_0120	20	36%	0.47	PF00069	C1_S1	19 - (0)	19	- / 8 / 8	9
51	LinJ_15_1180	19	35%	0.41	PF00069	C1_S1	21 - (4)	18	- / 8 / 5	2
52	LinJ_33_1930	21	43%	0.43	PF00069	C1_S1	11 - (0)	11	- / 8 / 1	4
53	LinJ_15_0180	23	46%	0.48	PF00069	C1_S1	16 - (0)	15	- / 8 / -	2
54	LinJ_24_1500	25	36%	0.48	PF00069	C1_S1	20 - (5)	19	- / 7 / 5	4
55	LinJ_09_0270	20	35%	0.40	PF00069	C1_S1	16 - (6)	12	- / 7 / 2	5
56	LinJ_02_0330	26	51%	0.55	PF00069	C1_S1	27 - (6)	20	- / 6 / 17	11
57	LinJ_16_0310	20	48%	0.44	PF00069	C1_S1	18 - (2)	17	- / 6 / 6	2
58	LinJ_20_0310	20	31%	0.55	PF02518	C1_S1	18 - (8)	15	- / 6 / 6	0
59	LinJ_33_1810	21	40%	0.38	PF00069	C1_S1	14 - (0)	14	- / 6 / 4	1
60	LinJ_35_1850	23	43%	0.57	PF00069	C1_S1	15 - (1)	13	- / 6 / 4	4
61	LinJ_28_2140	19	34%	0.40	PF00627	C1_S1	25 - (1)	15	- / 6 / 3	0
62	LinJ_05_0550	25	47%	0.57	PF00069	C1_S1	29 - (2)	20	- / 5 / 14	4
63	LinJ_26_2600	32	35%	0.51	PF00069	C1_S1	28 - (5)	16	- / 5 / 8	9
64	LinJ_15_1630	22	40%	0.53	PF00069	C1_S1	37 - (2)	12	- / 5 / 6	0
65	LinJ_30_2930	20	37%	0.53	PF00069	C1_S1	21 - (2)	20	- / 5 / 6	1
66	LinJ_28_0620	19	40%	0.61	PF00069	C1_S1	18 - (4)	11	- / 5 / 1	2
67	LinJ_36_2420	30	36%	0.34	PF00069	C1_S1	32 - (8)	18	- / 4 / 9	7
68	LinJ_27_1290	20	36%	0.25	PF00069	C1_S1	20 - (4)	9	- / 4 / 3	0
69	LinJ_33_2100	20	33%	0.41	PF00069	C1_S1	20 - (5)	13	- / 4 / 3	0
70	LinJ_34_2850	20	45%	0.45	PF00069	C1_S1	24 - (1)	7	- / 4 / 3	2
71	LinJ_24_2410	20	34%	0.49	PF00069	C1_S1	29 - (12)	7	- / 4 / -	0
72	LinJ_34_0990	30	33%	0.32	PF08912	C1_S1	27 - (7)	13	- / 3 / 7	4
73	LinJ_22_0630	19	42%	0.53	PF00069	C1_S1	16 - (3)	11	- / 3 / 5	0
74	LinJ_13_0280	20	37%	0.47	PF00069	C1_S1	17 - (4)	13	- / 3 / 4	0
75	LinJ_26_1710	21	33%	0.42	PF00069	C1_S1	20 - (5)	13	- / 3 / 4	0
76	LinJ_30_0620	22	40%	0.53	PF00069	C1_S1	20 - (4)	13	- / 3 / 3	2
77	LinJ_17_0550	20	34%	0.38	PF00069	C1_S1	20 - (4)	14	- / 3 / 3	1
78	LinJ_30_3090	19	40%	0.47	PF00069	C1_S1	14 - (1)	10	- / 3 / 3	0
79	LinJ_05_0390	22	39%	0.44	PF00069	C1_S1	17 - (4)	12	- / 3 / 3	1
80	LinJ_36_0970	21	32%	0.48	PF00069	C1_S1	22 - (0)	12	- / 3 / 3	1
81	LinJ_29_2780	20	36%	0.52	PF00069	C1_S1	25 - (4)	7	- / 3 / 2	0
82	LinJ_29_1550	20	28%	0.34	PF00613	C2_S1	12 - (1)	8	- / 3 / 1	0
83	LinJ_35_2370	19	29%	0.45	PF00069	C1_S1	20 - (0)	5	- / 3 / -	0
84	LinJ_35_5160	35	35%	0.45	PF00069	C1_S1	35 - (6)	20	- / 2 / 16	6
85	LinJ_09_0460	19	37%	0.51	PF00069	C1_S1	25 - (0)	11	- / 2 / 6	0
86	LinJ_27_1700	20	32%	0.47	PF00069	C1_S1	23 - (1)	11	- / 2 / 6	0
87	LinJ_09_0450	19	37%	0.51	PF00069	C1_S1	25 - (1)	11	- / 2 / 6	0
88	LinJ_26_0050	18	36%	0.55	PF00069	C1_S1	14 - (1)	8	- / 2 / 5	0
89	LinJ_35_1070	22	36%	0.51	PF00069	C1_S1	18 - (6)	12	- / 2 / 5	0
90	LinJ_17_0440	20	35%	0.40	PF00069	C1_S1	28 - (5)	12	- / 2 / 3	0
91	LinJ_36_6760	20	44%	0.54	PF00069	C1_S1	5 - (3)	6	- / 2 / 3	1
92	LinJ_24_0220	18	33%	0.41	PF00069	C1_S1	11 - (0)	13	- / 2 / 2	0
93	LinJ_07_1050	20	33%	0.48	PF00069	C1_S1	22 - (3)	8	- / 2 / 1	0
94	LinJ_03_0200	20	38%	0.54	PF00069	C1_S1	21 - (6)	5	- / 2 / 1	0
95	LinJ_35_0480	19	35%	?	PF00069	C1_S1	12 - (1)	5	- / 2 / 1	0
96	LinJ_21_0330	20	31%	?	PF00069	C1_S1	11 - (3)	6	- / 2 / 1	0
97	LinJ_14_0020	21	33%	0.47	PF00613	C3_S1	3 - (1)	4	- / 2 / 1	2
98	LinJ_17_0070	19	35%	0.53	PF00069	C1_S1	13 - (8)	13	- / 2 / 1	0
99	LinJ_33_2190	18	31%	0.41	PF00069	C1_S1	13 - (2)	2	- / 2 / -	0
100	LinJ_22_0370	26	53%	0.42	PF00069	C1_S1	27 - (9)	20	- / 1 / 18	2

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