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Computationally docked structures of congeneric ligands similar to BDBM13975. This Compound is an exact match to PDB HET ID 588 in crystal structure 1ONY, and this crystal structure was used to guide the docking calculations.
Protein 1ONY
Reference 588, BDBM13975
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13967 1ONY-results_13967.mol2 17.1275 >100000
BDBM13968 1ONY-results_13968.mol2 18.0464 9800
BDBM13969 1ONY-results_13969.mol2 17.7178 9100
BDBM13971 1ONY-results_13971.mol2 15.9000 1200
BDBM13972 1ONY-results_13972.mol2 16.7199 1200
BDBM13973 1ONY-results_13973.mol2 15.4853 1500
BDBM13975 1ONY-results_13975.mol2 19.0226 170;251
BDBM15809 1ONY-results_15809.mol2 17.3688 2500
BDBM15810 1ONY-results_15810.mol2 17.4452 3400
BDBM15818 1ONY-results_15818.mol2 16.8994 130;126
BDBM15820 1ONY-results_15820.mol2 19.0178 470;398
BDBM15821 1ONY-results_15821.mol2 18.4110 540
BDBM15822 1ONY-results_15822.mol2 10.4346 1700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 588 from the 1ONY 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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