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Computationally docked structures of congeneric ligands similar to BDBM50298711. This Compound is an exact match to PDB HET ID C2P in crystal structure 1ROB, and this crystal structure was used to guide the docking calculations.
Protein 1ROB
Reference C2P, BDBM50298711
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 1ROB-results_50118239.mol2 5.1390 647000
BDBM50233301 1ROB-results_50233301.mol2 5.0861 103000;20100
BDBM50292715 1ROB-results_50292715.mol2 4.6526 77000
BDBM50292718 1ROB-results_50292718.mol2 3.2845 203000
BDBM50292719 1ROB-results_50292719.mol2 3.5387 172000
BDBM50292720 1ROB-results_50292720.mol2 4.5304 179000
BDBM50292721 1ROB-results_50292721.mol2 8.3800 41
BDBM50292722 1ROB-results_50292722.mol2 3.2631 82000;78500
BDBM50292723 1ROB-results_50292723.mol2 5.8837 7100;11600
BDBM50298711 1ROB-results_50298711.mol2 7.2592 7000
BDBM50310540 1ROB-results_50310540.mol2 6.0415 844200
BDBM50331792 1ROB-results_50331792.mol2 1.7185 193000
BDBM50342006 1ROB-results_50342006.mol2 4.9578 61000;75000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C2P from the 1ROB 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.