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Congeneric ligands similar to 2A6
Computationally docked structures of congeneric ligands similar to
BDBM5530
. This Compound is an exact match to PDB HET ID
2A6
in crystal structure
1H1Q
, and this crystal structure was used to guide the docking calculations.
Protein
1H1Q
Reference
2A6
,
BDBM5530
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5530
1H1Q-results_5530.mol2
9.7161
970
BDBM5531
1H1Q-results_5531.mol2
9.5070
2300
BDBM5533
1H1Q-results_5533.mol2
9.9457
6800
BDBM5534
1H1Q-results_5534.mol2
8.7067
12000
BDBM5536
1H1Q-results_5536.mol2
10.8152
400
BDBM5537
1H1Q-results_5537.mol2
9.9559
1800
BDBM5538
1H1Q-results_5538.mol2
10.1330
1700
BDBM5541
1H1Q-results_5541.mol2
9.4843
69
BDBM5542
1H1Q-results_5542.mol2
10.4665
650
BDBM5548
1H1Q-results_5548.mol2
7.9252
100
BDBM5558
1H1Q-results_5558.mol2
10.5999
300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2A6 from the 1H1Q 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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