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Congeneric ligands similar to 6CP
Computationally docked structures of congeneric ligands similar to
BDBM5531
. This Compound is an exact match to PDB HET ID
6CP
in crystal structure
1H1R
, and this crystal structure was used to guide the docking calculations.
Protein
1H1R
Reference
6CP
,
BDBM5531
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM5530
1H1R-results_5530.mol2
8.6780
970
BDBM5533
1H1R-results_5533.mol2
9.0890
6800
BDBM5534
1H1R-results_5534.mol2
8.5147
12000
BDBM5536
1H1R-results_5536.mol2
10.0647
400
BDBM5537
1H1R-results_5537.mol2
9.3566
1800
BDBM5538
1H1R-results_5538.mol2
8.9680
1700
BDBM5541
1H1R-results_5541.mol2
8.4985
69
BDBM5542
1H1R-results_5542.mol2
9.2072
650
BDBM5558
1H1R-results_5558.mol2
9.5253
300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 6CP from the 1H1R 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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