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Computationally docked structures of congeneric ligands similar to BDBM15647. This Compound is an exact match to PDB HET ID 566 in crystal structure 2H7I, and this crystal structure was used to guide the docking calculations.
Protein 2H7I
Reference 566, BDBM15647
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15647 2H7I-results_15647.mol2 3.2090 10660
BDBM15650 2H7I-results_15650.mol2 2.8194 >100000
BDBM15652 2H7I-results_15652.mol2 3.3715 28020
BDBM15653 2H7I-results_15653.mol2 4.2684 1350
BDBM15654 2H7I-results_15654.mol2 5.0984 >100000
BDBM15656 2H7I-results_15656.mol2 3.5041 14500
BDBM15660 2H7I-results_15660.mol2 6.0524 >75000
BDBM15671 2H7I-results_15671.mol2 6.5157 >100000
BDBM15673 2H7I-results_15673.mol2 5.8959 3140
BDBM15676 2H7I-results_15676.mol2 5.0335 1490
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 566 from the 2H7I 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.