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Computationally docked structures of congeneric ligands similar to BDBM15275. This Compound is an exact match to PDB HET ID 85A in crystal structure 2E9V, and this crystal structure was used to guide the docking calculations.
Protein 2E9V
Reference 85A, BDBM15275
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15268 2E9V-results_15268.mol2 6.4329 2
BDBM15269 2E9V-results_15269.mol2 6.5172 4
BDBM15270 2E9V-results_15270.mol2 6.8762 15
BDBM15271 2E9V-results_15271.mol2 6.7836 2
BDBM15272 2E9V-results_15272.mol2 6.9158 11
BDBM15273 2E9V-results_15273.mol2 7.1409 17
BDBM15274 2E9V-results_15274.mol2 6.8022 12
BDBM15275 2E9V-results_15275.mol2 6.5739 1313
BDBM15276 2E9V-results_15276.mol2 6.3122 266
BDBM15277 2E9V-results_15277.mol2 7.0153 231
BDBM15280 2E9V-results_15280.mol2 6.0928 162
BDBM15287 2E9V-results_15287.mol2 6.6148 248
BDBM15288 2E9V-results_15288.mol2 7.2183 4
BDBM50224903 2E9V-results_50224903.mol2 7.3612 4
BDBM50224908 2E9V-results_50224908.mol2 8.4651 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 85A from the 2E9V 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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