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 5.490830900;41700;>100000;80;73500;58;26;2480
BDBM18775 1J3J-results_18775.mol2 4.89110.8460100
BDBM18779 1J3J-results_18779.mol2 7.21610.40;11;7;88;28412700
BDBM18781 1J3J-results_18781.mol2 5.620044;0.30;32;0.8425000
BDBM18783 1J3J-results_18783.mol2 5.553613;53;41;1;0.7917400
BDBM18785 1J3J-results_18785.mol2 4.50003;2;14;7;10;834800
BDBM18788 1J3J-results_18788.mol2 5.40005;9;25;32;1003300
BDBM18789 1J3J-results_18789.mol2 4.058637;11;26;11030800
BDBM50110765 1J3J-results_50110765.mol2 5.19801141;1173;13;0.9222500
BDBM50138958 1J3J-results_50138958.mol2 7.321785;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.
Zoom = SHIFT + LEFT MOUSE BUTTON