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Congeneric ligands similar to 76A
Computationally docked structures of congeneric ligands similar to
BDBM50204694
. This Compound is an exact match to PDB HET ID
76A
in crystal structure
2E9N
, and this crystal structure was used to guide the docking calculations.
Protein
2E9N
Reference
76A
,
BDBM50204694
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM91830
2E9N-results_91830.mol2
7.6492
4
BDBM91843
2E9N-results_91843.mol2
8.8442
19
BDBM91890
2E9N-results_91890.mol2
9.4026
173
BDBM91943
2E9N-results_91943.mol2
5.0650
55
BDBM50204722
2E9N-results_50204722.mol2
10.0434
4
BDBM50212493
2E9N-results_50212493.mol2
6.6761
>10000
BDBM50212496
2E9N-results_50212496.mol2
8.2570
0.24
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 76A from the 2E9N 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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