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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 3.3526 3200;144
BDBM35526 3JSX-results_35526.mol2 5.2618 5500;14
BDBM35534 3JSX-results_35534.mol2 6.1899 233;0.41
BDBM35537 3JSX-results_35537.mol2 4.9550 96;0.42
BDBM35540 3JSX-results_35540.mol2 6.7151 1095;8
BDBM35541 3JSX-results_35541.mol2 4.8478 167;3
BDBM35542 3JSX-results_35542.mol2 4.7675 660;39
BDBM35543 3JSX-results_35543.mol2 3.4409 450;6
BDBM35546 3JSX-results_35546.mol2 6.7105 610;6
BDBM35547 3JSX-results_35547.mol2 5.7185 2366;6
BDBM35548 3JSX-results_35548.mol2 5.0320 465;15
BDBM35549 3JSX-results_35549.mol2 4.5287 1522;24
BDBM35550 3JSX-results_35550.mol2 4.3104 1452;14
BDBM35552 3JSX-results_35552.mol2 4.5423 192;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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