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Congeneric ligands similar to 9BD
Computationally docked structures of congeneric ligands similar to
BDBM32422
. This Compound is an exact match to PDB HET ID
9BD
in crystal structure
3H9O
, and this crystal structure was used to guide the docking calculations.
Protein
3H9O
Reference
9BD
,
BDBM32422
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM32418
3H9O-results_32418.mol2
9.7570
739
BDBM32419
3H9O-results_32419.mol2
12.3915
7490
BDBM32420
3H9O-results_32420.mol2
9.9014
1864
BDBM32421
3H9O-results_32421.mol2
9.6765
2064
BDBM32422
3H9O-results_32422.mol2
10.8795
70
BDBM32423
3H9O-results_32423.mol2
11.4451
108
BDBM32424
3H9O-results_32424.mol2
10.6863
2033
BDBM32425
3H9O-results_32425.mol2
9.6848
100
BDBM32427
3H9O-results_32427.mol2
10.4533
66
BDBM32428
3H9O-results_32428.mol2
8.8545
>100
BDBM32430
3H9O-results_32430.mol2
10.7732
35
BDBM32431
3H9O-results_32431.mol2
10.6506
74
BDBM32433
3H9O-results_32433.mol2
11.0181
43
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 9BD from the 3H9O 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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