Computationally docked structures of congeneric ligands similar to BDBM35540. This Compound is an exact match to PDB HET ID CC2 in crystal structure 3JSX, and this crystal structure was used to guide the docking calculations.
Protein 3JSX
Reference CC2, BDBM35540
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM2566 3JSX-results_2566.mol2 3.35263200;144
BDBM35526 3JSX-results_35526.mol2 5.26185500;14
BDBM35534 3JSX-results_35534.mol2 6.1899233;0.41
BDBM35537 3JSX-results_35537.mol2 4.955096;0.42
BDBM35540 3JSX-results_35540.mol2 6.71511095;8
BDBM35541 3JSX-results_35541.mol2 4.8478167;3
BDBM35542 3JSX-results_35542.mol2 4.7675660;39
BDBM35543 3JSX-results_35543.mol2 3.4409450;6
BDBM35546 3JSX-results_35546.mol2 6.7105610;6
BDBM35547 3JSX-results_35547.mol2 5.71852366;6
BDBM35548 3JSX-results_35548.mol2 5.0320465;15
BDBM35549 3JSX-results_35549.mol2 4.52871522;24
BDBM35550 3JSX-results_35550.mol2 4.31041452;14
BDBM35552 3JSX-results_35552.mol2 4.5423192;10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CC2 from the 3JSX 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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