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 5.1390647000
BDBM50233301 1ROB-results_50233301.mol2 5.0861103000;20100
BDBM50292715 1ROB-results_50292715.mol2 4.652677000
BDBM50292718 1ROB-results_50292718.mol2 3.2845203000
BDBM50292719 1ROB-results_50292719.mol2 3.5387172000
BDBM50292720 1ROB-results_50292720.mol2 4.5304179000
BDBM50292721 1ROB-results_50292721.mol2 8.380041
BDBM50292722 1ROB-results_50292722.mol2 3.263182000;78500
BDBM50292723 1ROB-results_50292723.mol2 5.88377100;11600
BDBM50298711 1ROB-results_50298711.mol2 7.25927000
BDBM50310540 1ROB-results_50310540.mol2 6.0415844200
BDBM50331792 1ROB-results_50331792.mol2 1.7185193000
BDBM50342006 1ROB-results_50342006.mol2 4.957861000;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.
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