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Computationally docked structures of congeneric ligands similar to BDBM6763. This Compound is an exact match to PDB HET ID UCM in crystal structure 1NVS, and this crystal structure was used to guide the docking calculations.
Protein 1NVS
Reference UCM, BDBM6763
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM2579 1NVS-results_2579.mol2 8.1711 13
BDBM6763 1NVS-results_6763.mol2 6.8159 15
BDBM17054 1NVS-results_17054.mol2 8.6913 10
BDBM17140 1NVS-results_17140.mol2 7.0607 15
BDBM31094 1NVS-results_31094.mol2 8.7208 1300000
BDBM31096 1NVS-results_31096.mol2 6.9887 3200
BDBM50260339 1NVS-results_50260339.mol2 5.8199 5000
BDBM50260343 1NVS-results_50260343.mol2 6.0191 14
BDBM50260358 1NVS-results_50260358.mol2 6.0309 27
BDBM50268249 1NVS-results_50268249.mol2 9.6772 3
BDBM50280450 1NVS-results_50280450.mol2 8.7813 10;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UCM from the 1NVS 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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