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Computationally docked structures of congeneric ligands similar to BDBM50351175. This Compound is an exact match to PDB HET ID Q26 in crystal structure 3SRU, and this crystal structure was used to guide the docking calculations.
Protein 3SRU
Reference Q26, BDBM50351175
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50351173 3SRU-results_50351173.mol2 7.3844 0.03
BDBM50351174 3SRU-results_50351174.mol2 2.1902 0.03
BDBM50351175 3SRU-results_50351175.mol2 9.4167 0.02
BDBM50351176 3SRU-results_50351176.mol2 6.4607 0.30
BDBM50351177 3SRU-results_50351177.mol2 5.4833 0.61
BDBM50351178 3SRU-results_50351178.mol2 5.3397 0.38
BDBM50351179 3SRU-results_50351179.mol2 1.4087 0.24
BDBM50351183 3SRU-results_50351183.mol2 5.6922 3
BDBM50351186 3SRU-results_50351186.mol2 5.6792 0.66
BDBM50351187 3SRU-results_50351187.mol2 5.4242 0.35
BDBM50351188 3SRU-results_50351188.mol2 1.5370 3
BDBM50351191 3SRU-results_50351191.mol2 4.7177 3
BDBM50351194 3SRU-results_50351194.mol2 4.6417 5
BDBM50351195 3SRU-results_50351195.mol2 5.7505 0.85
BDBM50351196 3SRU-results_50351196.mol2 5.6628 0.76
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of Q26 from the 3SRU 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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