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Computationally docked structures of congeneric ligands similar to BDBM13953. This Compound is an exact match to PDB HET ID 989 in crystal structure 1NL9, and this crystal structure was used to guide the docking calculations.
Protein 1NL9
Reference 989, BDBM13953
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13953 1NL9-results_13953.mol2 14.9745 1100;631
BDBM13954 1NL9-results_13954.mol2 19.3257 22;20
BDBM13966 1NL9-results_13966.mol2 15.5822 17300;15849
BDBM13967 1NL9-results_13967.mol2 15.6536 >100000
BDBM13968 1NL9-results_13968.mol2 16.8223 9800
BDBM13971 1NL9-results_13971.mol2 15.7579 1200
BDBM13972 1NL9-results_13972.mol2 15.0323 1200
BDBM13973 1NL9-results_13973.mol2 16.1139 1500
BDBM15809 1NL9-results_15809.mol2 16.6258 2500
BDBM15810 1NL9-results_15810.mol2 18.1696 3400
BDBM15811 1NL9-results_15811.mol2 17.4557 1300
BDBM15812 1NL9-results_15812.mol2 17.8522 140;126
BDBM15814 1NL9-results_15814.mol2 17.7659 430
BDBM15817 1NL9-results_15817.mol2 17.3316 120;100
BDBM50149232 1NL9-results_50149232.mol2 19.5396 22
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 989 from the 1NL9 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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