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Computationally docked structures of congeneric ligands similar to BDBM5485. This Compound is an exact match to PDB HET ID CMG in crystal structure 1H1P, and this crystal structure was used to guide the docking calculations.
Protein 1H1P
Reference CMG, BDBM5485
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5462 1H1P-results_5462.mol2 7.2255 48000
BDBM5463 1H1P-results_5463.mol2 5.9286 49000
BDBM5464 1H1P-results_5464.mol2 7.0362 >100000
BDBM5467 1H1P-results_5467.mol2 6.1593 42000
BDBM5468 1H1P-results_5468.mol2 6.6383 15000
BDBM5469 1H1P-results_5469.mol2 6.1618 26000
BDBM5473 1H1P-results_5473.mol2 6.6045 47000
BDBM5483 1H1P-results_5483.mol2 7.6142 21000
BDBM5485 1H1P-results_5485.mol2 7.7869 1200017000
BDBM5490 1H1P-results_5490.mol2 7.9358 44000
BDBM5522 1H1P-results_5522.mol2 8.5243 5000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CMG from the 1H1P 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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