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Computationally docked structures of congeneric ligands similar to BDBM15674. This Compound is an exact match to PDB HET ID 468 in crystal structure 2H7P, and this crystal structure was used to guide the docking calculations.
Protein 2H7P
Reference 468, BDBM15674
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15653 2H7P-results_15653.mol2 4.9343 1350
BDBM15654 2H7P-results_15654.mol2 4.2052 >100000
BDBM15668 2H7P-results_15668.mol2 2.8313 56500
BDBM15669 2H7P-results_15669.mol2 2.4844 970
BDBM15671 2H7P-results_15671.mol2 6.6115 >100000
BDBM15674 2H7P-results_15674.mol2 3.7066 23120
BDBM15677 2H7P-results_15677.mol2 2.1717 390
BDBM15682 2H7P-results_15682.mol2 3.7921 14830
BDBM15695 2H7P-results_15695.mol2 1.6518 3940
BDBM15698 2H7P-results_15698.mol2 2.5173 >100000
BDBM15700 2H7P-results_15700.mol2 2.1457 >100000
BDBM15701 2H7P-results_15701.mol2 2.2366 >100000
BDBM15702 2H7P-results_15702.mol2 3.0432 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 468 from the 2H7P 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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