Computationally docked structures of congeneric ligands similar to BDBM17143. This Compound is an exact match to PDB HET ID C95 in crystal structure 2UZE, and this crystal structure was used to guide the docking calculations.
Protein 2UZE
Reference C95, BDBM17143
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17141 2UZE-results_17141.mol2 6.3394180
BDBM17142 2UZE-results_17142.mol2 4.386819000
BDBM17143 2UZE-results_17143.mol2 6.690847000
BDBM17144 2UZE-results_17144.mol2 6.7753120
BDBM17145 2UZE-results_17145.mol2 7.1237570
BDBM17147 2UZE-results_17147.mol2 6.8953150000
BDBM17148 2UZE-results_17148.mol2 6.15889300
BDBM17149 2UZE-results_17149.mol2 5.4752610
BDBM17150 2UZE-results_17150.mol2 5.7389570
BDBM17151 2UZE-results_17151.mol2 5.047730
BDBM17152 2UZE-results_17152.mol2 6.107027000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C95 from the 2UZE 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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