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 10.2303303
BDBM16114 2FPV-results_16114.mol2 10.853744
BDBM16115 2FPV-results_16115.mol2 11.67693
BDBM16116 2FPV-results_16116.mol2 11.62709
BDBM16117 2FPV-results_16117.mol2 10.40971
BDBM16118 2FPV-results_16118.mol2 10.167412
BDBM16119 2FPV-results_16119.mol2 9.78891000
BDBM16120 2FPV-results_16120.mol2 10.932110
BDBM16121 2FPV-results_16121.mol2 10.665610
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 11.289516
BDBM16126 2FPV-results_16126.mol2 10.5304340
*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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