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Congeneric ligands similar to 429
Computationally docked structures of congeneric ligands similar to
BDBM13987
. This Compound is an exact match to PDB HET ID
429
in crystal structure
1QXK
, and this crystal structure was used to guide the docking calculations.
Protein
1QXK
Reference
429
,
BDBM13987
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13981
1QXK-results_13981.mol2
11.4813
>200000
BDBM13985
1QXK-results_13985.mol2
14.7692
>200000
BDBM13987
1QXK-results_13987.mol2
14.3602
9000;7943
BDBM13988
1QXK-results_13988.mol2
15.3950
2200
BDBM50132459
1QXK-results_50132459.mol2
16.1802
48600;48978
BDBM50132461
1QXK-results_50132461.mol2
17.7688
3200
BDBM50132464
1QXK-results_50132464.mol2
16.5041
13800
BDBM50132465
1QXK-results_50132465.mol2
15.9680
160;162
BDBM50132469
1QXK-results_50132469.mol2
15.3736
9400;9333
BDBM50308851
1QXK-results_50308851.mol2
14.7142
9000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 429 from the 1QXK is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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