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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
DisplayCompoundStructure FileSurflex 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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