Complexes after comparative docking
Receptor: model based on 4URM chain:A
& Ligands found in homologous templates Theoretical pKd : [ ‹nMol | ‹μMol | ‹mMol | ›mMol] -
Values:
Score for Scwrl (Unconserved side chains of binding site are recalculated) model :
|
Result |
RMS (ca) |
pKd Avg. |
Q |
PSim |
Ligand Name : |
Origin |
Transfer |
|
XAM_A_5 |
0.000 |
9.3 |
0.62 |
70.6 |
(1R,4AS,5S,6S,8AR)-5-{[(5S)-1-(3-O-ACETYL-4-O-CARBAMOYL-6-DEOXY-2-O-METHYL-ALPHA-L-TALOPYRANOSYL)-4-HYDROXY-2-OXO-5-(PROPAN-2-YL)-2,5-DIHYDRO-1H-PYRROL-3-YL]CARBONYL}-6-METHYL-4-METHYLIDENE-1,2,3,4,4A,5,6,8A-OCTAHYDRONAPHTHALEN-1-YL 2,6-DIDEOXY-3-C-[(1S)-1-{[(3,4-DICHLORO-5-METHYL-1H-PYRROL-2-YL)CARBONYL]AMINO}ETHYL]-BETA-D-RIBO-HEXOPYRANOSIDE |
4URM |
Raw |
|