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Congeneric ligands similar to 77A
Computationally docked structures of congeneric ligands similar to
BDBM15246
. This Compound is an exact match to PDB HET ID
77A
in crystal structure
2E9P
, and this crystal structure was used to guide the docking calculations.
Protein
2E9P
Reference
77A
,
BDBM15246
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM15246
2E9P-results_15246.mol2
10.0200
20
22
BDBM15249
2E9P-results_15249.mol2
5.7581
6
BDBM15250
2E9P-results_15250.mol2
3.6889
28
BDBM15258
2E9P-results_15258.mol2
7.1716
1
BDBM15261
2E9P-results_15261.mol2
7.1805
6
BDBM15262
2E9P-results_15262.mol2
7.4922
13
BDBM15267
2E9P-results_15267.mol2
4.8831
3
BDBM50224893
2E9P-results_50224893.mol2
3.7980
0.30
BDBM50224901
2E9P-results_50224901.mol2
6.1004
1
BDBM50414073
2E9P-results_50414073.mol2
5.5643
16
BDBM50414095
2E9P-results_50414095.mol2
3.6081
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 77A from the 2E9P 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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