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Computationally docked structures of congeneric ligands similar to BDBM17144. This Compound is an exact match to PDB HET ID C75 in crystal structure 2UZB, and this crystal structure was used to guide the docking calculations.
Protein 2UZB
Reference C75, BDBM17144
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17141 2UZB-results_17141.mol2 6.0814 180
BDBM17142 2UZB-results_17142.mol2 3.6129 19000
BDBM17143 2UZB-results_17143.mol2 4.6697 47000
BDBM17144 2UZB-results_17144.mol2 5.3112 120
BDBM17145 2UZB-results_17145.mol2 7.7344 570
BDBM17146 2UZB-results_17146.mol2 6.3341 2900
BDBM17147 2UZB-results_17147.mol2 5.8747 150000
BDBM17148 2UZB-results_17148.mol2 4.5980 9300
BDBM17149 2UZB-results_17149.mol2 5.7405 610
BDBM17150 2UZB-results_17150.mol2 6.0739 570
BDBM17151 2UZB-results_17151.mol2 5.7655 30
BDBM17152 2UZB-results_17152.mol2 6.3710 27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C75 from the 2UZB 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.