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Computationally docked structures of congeneric ligands similar to BDBM19254. This Compound is an exact match to PDB HET ID IMP in crystal structure 3G2H, and this crystal structure was used to guide the docking calculations.
Protein 3G2H
Reference IMP, BDBM19254
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50316587 3G2H-results_50316587.mol2 0.8650 6100
BDBM50316588 3G2H-results_50316588.mol2 0.7351 7700
BDBM50382961 3G2H-results_50382961.mol2 1.4091 6600
BDBM50386283 3G2H-results_50386283.mol2 1.0561 4700
BDBM50386284 3G2H-results_50386284.mol2 1.4479 303000
BDBM50386285 3G2H-results_50386285.mol2 2.2258 6100000
BDBM50386288 3G2H-results_50386288.mol2 0.7491 1020
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IMP from the 3G2H 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.