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Computationally docked structures of congeneric ligands similar to BDBM14697. This Compound is an exact match to PDB HET ID 876 in crystal structure 1O4B, and this crystal structure was used to guide the docking calculations.
Protein 1O4B
Reference 876, BDBM14697
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14695 1O4B-results_14695.mol2 8.1969 437
BDBM14697 1O4B-results_14697.mol2 10.0659 2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 876 from the 1O4B 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.