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Computationally docked structures of congeneric ligands similar to BDBM14350. This Compound is an exact match to PDB HET ID CR9 in crystal structure 1O5C, and this crystal structure was used to guide the docking calculations.
Protein 1O5C
Reference CR9, BDBM14350
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14144 1O5C-results_14144.mol2 8.0823 4400
BDBM14145 1O5C-results_14145.mol2 7.1409 3900
BDBM14148 1O5C-results_14148.mol2 6.8807 23000
BDBM14333 1O5C-results_14333.mol2 7.3200 39000
BDBM14350 1O5C-results_14350.mol2 7.5947 6000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CR9 from the 1O5C 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.