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Computationally docked structures of congeneric ligands similar to BDBM32422. This Compound is an exact match to PDB HET ID 9BD in crystal structure 3H9O, and this crystal structure was used to guide the docking calculations.
Protein 3H9O
Reference 9BD, BDBM32422
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM32418 3H9O-results_32418.mol2 9.7570 739
BDBM32419 3H9O-results_32419.mol2 12.3915 7490
BDBM32420 3H9O-results_32420.mol2 9.9014 1864
BDBM32421 3H9O-results_32421.mol2 9.6765 2064
BDBM32422 3H9O-results_32422.mol2 10.8795 70
BDBM32423 3H9O-results_32423.mol2 11.4451 108
BDBM32424 3H9O-results_32424.mol2 10.6863 2033
BDBM32425 3H9O-results_32425.mol2 9.6848 100
BDBM32427 3H9O-results_32427.mol2 10.4533 66
BDBM32428 3H9O-results_32428.mol2 8.8545 >100
BDBM32430 3H9O-results_32430.mol2 10.7732 35
BDBM32431 3H9O-results_32431.mol2 10.6506 74
BDBM32433 3H9O-results_32433.mol2 11.0181 43
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 9BD from the 3H9O 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.