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 9.7570739
BDBM32419 3H9O-results_32419.mol2 12.39157490
BDBM32420 3H9O-results_32420.mol2 9.90141864
BDBM32421 3H9O-results_32421.mol2 9.67652064
BDBM32422 3H9O-results_32422.mol2 10.879570
BDBM32423 3H9O-results_32423.mol2 11.4451108
BDBM32424 3H9O-results_32424.mol2 10.68632033
BDBM32425 3H9O-results_32425.mol2 9.6848100
BDBM32427 3H9O-results_32427.mol2 10.453366
BDBM32428 3H9O-results_32428.mol2 8.8545>100
BDBM32430 3H9O-results_32430.mol2 10.773235
BDBM32431 3H9O-results_32431.mol2 10.650674
BDBM32433 3H9O-results_32433.mol2 11.018143
*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.
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