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Computationally docked structures of congeneric ligands similar to BDBM16114. This Compound is an exact match to PDB HET ID ILC in crystal structure 2FPV, and this crystal structure was used to guide the docking calculations.
Protein 2FPV
Reference ILC, BDBM16114
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16113 2FPV-results_16113.mol2 10.2303 303
BDBM16114 2FPV-results_16114.mol2 10.8537 44
BDBM16115 2FPV-results_16115.mol2 11.6769 3
BDBM16116 2FPV-results_16116.mol2 11.6270 9
BDBM16117 2FPV-results_16117.mol2 10.4097 1
BDBM16118 2FPV-results_16118.mol2 10.1674 12
BDBM16119 2FPV-results_16119.mol2 9.7889 1000
BDBM16120 2FPV-results_16120.mol2 10.9321 10
BDBM16121 2FPV-results_16121.mol2 10.6656 10
BDBM16122 2FPV-results_16122.mol2 7.2903 >1000
BDBM16123 2FPV-results_16123.mol2 10.2994 >1000
BDBM16124 2FPV-results_16124.mol2 11.0365 >1000
BDBM16125 2FPV-results_16125.mol2 11.2895 16
BDBM16126 2FPV-results_16126.mol2 10.5304 340
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ILC from the 2FPV 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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