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Computationally docked structures of congeneric ligands similar to BDBM14695. This Compound is an exact match to PDB HET ID 493 in crystal structure 1O49, and this crystal structure was used to guide the docking calculations.
Protein 1O49
Reference 493, BDBM14695
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14695 1O49-results_14695.mol2 12.7183 437
BDBM14697 1O49-results_14697.mol2 9.4329 2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 493 from the 1O49 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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