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Computationally docked structures of congeneric ligands similar to BDBM17988. This Compound is an exact match to PDB HET ID UA4 in crystal structure 2I4Q, and this crystal structure was used to guide the docking calculations.
Protein 2I4Q
Reference UA4, BDBM17988
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17978 2I4Q-results_17978.mol2 9.6283 206
BDBM17980 2I4Q-results_17980.mol2 11.2070 95
BDBM17981 2I4Q-results_17981.mol2 10.9751 72
BDBM17991 2I4Q-results_17991.mol2 12.2043 66
BDBM17998 2I4Q-results_17998.mol2 11.0703 890
BDBM18000 2I4Q-results_18000.mol2 11.8761 43
BDBM18008 2I4Q-results_18008.mol2 5.7502 41
BDBM18011 2I4Q-results_18011.mol2 10.4513 48
BDBM50330347 2I4Q-results_50330347.mol2 11.8139 7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UA4 from the 2I4Q 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.