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Computationally docked structures of congeneric ligands similar to BDBM15246. This Compound is an exact match to PDB HET ID 77A in crystal structure 2E9P, and this crystal structure was used to guide the docking calculations.
Protein 2E9P
Reference 77A, BDBM15246
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15246 2E9P-results_15246.mol2 10.0200 2022
BDBM15249 2E9P-results_15249.mol2 5.7581 6
BDBM15250 2E9P-results_15250.mol2 3.6889 28
BDBM15258 2E9P-results_15258.mol2 7.1716 1
BDBM15261 2E9P-results_15261.mol2 7.1805 6
BDBM15262 2E9P-results_15262.mol2 7.4922 13
BDBM15267 2E9P-results_15267.mol2 4.8831 3
BDBM50224893 2E9P-results_50224893.mol2 3.7980 0.30
BDBM50224901 2E9P-results_50224901.mol2 6.1004 1
BDBM50414073 2E9P-results_50414073.mol2 5.5643 16
BDBM50414095 2E9P-results_50414095.mol2 3.6081 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 77A from the 2E9P 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.