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Computationally docked structures of congeneric ligands similar to BDBM50351179. This Compound is an exact match to PDB HET ID Q20 in crystal structure 3SRR, and this crystal structure was used to guide the docking calculations.
Protein 3SRR
Reference Q20, BDBM50351179
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50351173 3SRR-results_50351173.mol2 8.2339 0.03
BDBM50351174 3SRR-results_50351174.mol2 7.6370 0.03
BDBM50351175 3SRR-results_50351175.mol2 9.3128 0.02
BDBM50351176 3SRR-results_50351176.mol2 6.9983 0.30
BDBM50351177 3SRR-results_50351177.mol2 7.3954 0.61
BDBM50351178 3SRR-results_50351178.mol2 7.2178 0.38
BDBM50351179 3SRR-results_50351179.mol2 8.0048 0.24
BDBM50351180 3SRR-results_50351180.mol2 6.7697 0.48
BDBM50351183 3SRR-results_50351183.mol2 6.0505 3
BDBM50351186 3SRR-results_50351186.mol2 7.1905 0.66
BDBM50351187 3SRR-results_50351187.mol2 6.9623 0.35
BDBM50351188 3SRR-results_50351188.mol2 5.6934 3
BDBM50351193 3SRR-results_50351193.mol2 5.9747 2
BDBM50351195 3SRR-results_50351195.mol2 7.3686 0.85
BDBM50351196 3SRR-results_50351196.mol2 7.1028 0.76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q20 from the 3SRR 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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