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Computationally docked structures of congeneric ligands similar to BDBM50335530. This Compound is an exact match to PDB HET ID RAR in crystal structure 3M08, and this crystal structure was used to guide the docking calculations.
Protein 3M08
Reference RAR, BDBM50335530
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50294211 3M08-results_50294211.mol2 7.8592 9;5
BDBM50335530 3M08-results_50335530.mol2 10.1759 3;13
BDBM50336512 3M08-results_50336512.mol2 9.9798 12;4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RAR from the 3M08 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.