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Congeneric ligands similar to S52
Computationally docked structures of congeneric ligands similar to
BDBM50329034
. This Compound is an exact match to PDB HET ID
S52
in crystal structure
3OQK
, and this crystal structure was used to guide the docking calculations.
Protein
3OQK
Reference
S52
,
BDBM50329034
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50329019
3OQK-results_50329019.mol2
13.8137
3410
BDBM50329021
3OQK-results_50329021.mol2
13.7823
707
BDBM50329034
3OQK-results_50329034.mol2
14.1041
420
BDBM50329036
3OQK-results_50329036.mol2
12.0695
9000
BDBM50329037
3OQK-results_50329037.mol2
15.2262
680
BDBM50329038
3OQK-results_50329038.mol2
13.5303
21
BDBM50329040
3OQK-results_50329040.mol2
13.3473
773
BDBM50329041
3OQK-results_50329041.mol2
13.2854
63
BDBM50329042
3OQK-results_50329042.mol2
13.2447
64
BDBM50329043
3OQK-results_50329043.mol2
12.1525
5
BDBM50329044
3OQK-results_50329044.mol2
13.5491
16
BDBM50329049
3OQK-results_50329049.mol2
12.9094
6460
BDBM50329050
3OQK-results_50329050.mol2
11.4491
7300
BDBM50329052
3OQK-results_50329052.mol2
12.7407
1600
BDBM50419723
3OQK-results_50419723.mol2
13.1068
537
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S52 from the 3OQK 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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