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 7.225548000
BDBM5463 1H1P-results_5463.mol2 5.928649000
BDBM5464 1H1P-results_5464.mol2 7.0362>100000
BDBM5467 1H1P-results_5467.mol2 6.159342000
BDBM5468 1H1P-results_5468.mol2 6.638315000
BDBM5469 1H1P-results_5469.mol2 6.161826000
BDBM5473 1H1P-results_5473.mol2 6.604547000
BDBM5483 1H1P-results_5483.mol2 7.614221000
BDBM5485 1H1P-results_5485.mol2 7.78691200017000
BDBM5490 1H1P-results_5490.mol2 7.935844000
BDBM5522 1H1P-results_5522.mol2 8.52435000
*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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