Computationally docked structures of congeneric ligands similar to BDBM50329608. This Compound is an exact match to PDB HET ID 55V in crystal structure 3QLY, and this crystal structure was used to guide the docking calculations.
Protein 3QLY
Reference 55V, BDBM50329608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18489 3QLY-results_18489.mol2 6.691122
BDBM18490 3QLY-results_18490.mol2 7.644417
BDBM18491 3QLY-results_18491.mol2 7.311836
BDBM18492 3QLY-results_18492.mol2 8.306125
BDBM18494 3QLY-results_18494.mol2 7.390939
BDBM18496 3QLY-results_18496.mol2 7.719630
BDBM25818 3QLY-results_25818.mol2 9.12577
BDBM25820 3QLY-results_25820.mol2 9.01446
BDBM50298800 3QLY-results_50298800.mol2 8.81730.61
BDBM50298801 3QLY-results_50298801.mol2 8.65570.55
BDBM50298802 3QLY-results_50298802.mol2 9.097010
BDBM50298803 3QLY-results_50298803.mol2 8.569027
BDBM50298809 3QLY-results_50298809.mol2 8.63616
BDBM50329608 3QLY-results_50329608.mol2 8.573411
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 55V from the 3QLY 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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