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Computationally docked structures of congeneric ligands similar to BDBM18512. This Compound is an exact match to PDB HET ID CP6 in crystal structure 1J3J, and this crystal structure was used to guide the docking calculations.
Protein 1J3J
Reference CP6, BDBM18512
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18512 1J3J-results_18512.mol2 5.4908 7230900;41700;>100000;80;73500
BDBM18775 1J3J-results_18775.mol2 4.8911 260100
BDBM18779 1J3J-results_18779.mol2 7.2161 0.40;11;7;88;28412700
BDBM18781 1J3J-results_18781.mol2 5.6200 44;0.30;3225000
BDBM18783 1J3J-results_18783.mol2 5.5536 13;53;41;117400
BDBM18785 1J3J-results_18785.mol2 4.5000 3;2;14;7;104800
BDBM18788 1J3J-results_18788.mol2 5.4000 5;9;25;323300
BDBM18789 1J3J-results_18789.mol2 4.0586 37;11;2630800
BDBM50110765 1J3J-results_50110765.mol2 5.1980 1141;1173;1322500
BDBM50138958 1J3J-results_50138958.mol2 7.3217 85;121;549;59
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CP6 from the 1J3J 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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