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Computationally docked structures of congeneric ligands similar to BDBM50192349. This Compound is an exact match to PDB HET ID 824 in crystal structure 1X8B, and this crystal structure was used to guide the docking calculations.
Protein 1X8B
Reference 824, BDBM50192349
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50192346 1X8B-results_50192346.mol2 12.1817 4400;4467
BDBM50192349 1X8B-results_50192349.mol2 10.3339 97
BDBM50192355 1X8B-results_50192355.mol2 9.3386 1800
BDBM50192365 1X8B-results_50192365.mol2 10.7799 230
BDBM50192373 1X8B-results_50192373.mol2 10.1055 130
BDBM50192375 1X8B-results_50192375.mol2 10.1413 16000
BDBM50192379 1X8B-results_50192379.mol2 9.6627 75
BDBM50192380 1X8B-results_50192380.mol2 10.4413 150
BDBM50192384 1X8B-results_50192384.mol2 10.5036 89
BDBM50192385 1X8B-results_50192385.mol2 10.3279 67;68
BDBM50192413 1X8B-results_50192413.mol2 8.4717 1200
BDBM50192417 1X8B-results_50192417.mol2 7.9064 820
BDBM50192418 1X8B-results_50192418.mol2 10.8294 40000
BDBM50192420 1X8B-results_50192420.mol2 10.8006 150
BDBM50192429 1X8B-results_50192429.mol2 8.7576 730
BDBM50279443 1X8B-results_50279443.mol2 11.2926 40000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 824 from the 1X8B 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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