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Computationally docked structures of congeneric ligands similar to BDBM50351187. This Compound is an exact match to PDB HET ID Q12 in crystal structure 3SR5, and this crystal structure was used to guide the docking calculations.
Protein 3SR5
Reference Q12, BDBM50351187
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50351174 3SR5-results_50351174.mol2 6.6134 0.03
BDBM50351178 3SR5-results_50351178.mol2 6.3223 0.38
BDBM50351179 3SR5-results_50351179.mol2 6.4655 0.24
BDBM50351182 3SR5-results_50351182.mol2 5.2584 0.13
BDBM50351183 3SR5-results_50351183.mol2 5.1440 3
BDBM50351184 3SR5-results_50351184.mol2 6.1092 0.19
BDBM50351185 3SR5-results_50351185.mol2 5.6974 0.77
BDBM50351186 3SR5-results_50351186.mol2 5.8687 0.66
BDBM50351187 3SR5-results_50351187.mol2 6.9067 0.35
BDBM50351188 3SR5-results_50351188.mol2 5.2256 3
BDBM50351189 3SR5-results_50351189.mol2 5.4100 1
BDBM50351190 3SR5-results_50351190.mol2 5.5377 0.89
BDBM50351193 3SR5-results_50351193.mol2 5.5091 2
BDBM50351195 3SR5-results_50351195.mol2 6.1614 0.85
BDBM50351196 3SR5-results_50351196.mol2 6.4708 0.76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q12 from the 3SR5 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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