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Computationally docked structures of congeneric ligands similar to BDBM7167. This Compound is an exact match to PDB HET ID SBC in crystal structure 2BKZ, and this crystal structure was used to guide the docking calculations.
Protein 2BKZ
Reference SBC, BDBM7167
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7167 2BKZ-results_7167.mol2 8.1322 0.30
BDBM7169 2BKZ-results_7169.mol2 9.3135 2
BDBM7171 2BKZ-results_7171.mol2 8.9533 10
BDBM7173 2BKZ-results_7173.mol2 10.8467 2
BDBM7175 2BKZ-results_7175.mol2 9.1204 150
BDBM7177 2BKZ-results_7177.mol2 8.1659 1
BDBM7181 2BKZ-results_7181.mol2 6.9699 14
BDBM7183 2BKZ-results_7183.mol2 7.4240 15
BDBM7185 2BKZ-results_7185.mol2 7.7740 9
BDBM7187 2BKZ-results_7187.mol2 7.2113 8
BDBM7189 2BKZ-results_7189.mol2 6.8507 36
BDBM7195 2BKZ-results_7195.mol2 7.2401 5
BDBM7200 2BKZ-results_7200.mol2 6.9436 9
BDBM7232 2BKZ-results_7232.mol2 11.8204 160
BDBM7234 2BKZ-results_7234.mol2 10.4496 200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SBC from the 2BKZ 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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