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Computationally docked structures of congeneric ligands similar to BDBM15819. This Compound is an exact match to PDB HET ID 901 in crystal structure 1NZ7, and this crystal structure was used to guide the docking calculations.
Protein 1NZ7
Reference 901, BDBM15819
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13971 1NZ7-results_13971.mol2 15.8310 1200
BDBM15809 1NZ7-results_15809.mol2 15.6382 2500
BDBM15810 1NZ7-results_15810.mol2 18.0372 3400
BDBM15811 1NZ7-results_15811.mol2 19.1390 1300
BDBM15812 1NZ7-results_15812.mol2 19.4611 140;126
BDBM15813 1NZ7-results_15813.mol2 22.7303 250
BDBM15814 1NZ7-results_15814.mol2 19.2496 430
BDBM15815 1NZ7-results_15815.mol2 19.9276 330;200
BDBM15816 1NZ7-results_15816.mol2 20.9951 710;1000
BDBM15817 1NZ7-results_15817.mol2 19.9748 120;100
BDBM15818 1NZ7-results_15818.mol2 18.5376 130;126
BDBM15819 1NZ7-results_15819.mol2 20.2074 76;77;63
BDBM15820 1NZ7-results_15820.mol2 19.3611 470;398
BDBM15821 1NZ7-results_15821.mol2 18.6667 540
BDBM15822 1NZ7-results_15822.mol2 18.6405 1700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 901 from the 1NZ7 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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