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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 6.6911 22
BDBM18490 3QLY-results_18490.mol2 7.6444 17
BDBM18491 3QLY-results_18491.mol2 7.3118 36
BDBM18492 3QLY-results_18492.mol2 8.3061 25
BDBM18494 3QLY-results_18494.mol2 7.3909 39
BDBM18496 3QLY-results_18496.mol2 7.7196 30
BDBM25818 3QLY-results_25818.mol2 9.1257 7
BDBM25820 3QLY-results_25820.mol2 9.0144 6
BDBM50298800 3QLY-results_50298800.mol2 8.8173 0.61
BDBM50298801 3QLY-results_50298801.mol2 8.6557 0.55
BDBM50298802 3QLY-results_50298802.mol2 9.0970 10
BDBM50298803 3QLY-results_50298803.mol2 8.5690 27
BDBM50298809 3QLY-results_50298809.mol2 8.6361 6
BDBM50329608 3QLY-results_50329608.mol2 8.5734 11
*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.