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Computationally docked structures of congeneric ligands similar to BDBM50233301. This Compound is an exact match to PDB HET ID C3P in crystal structure 1RPF, and this crystal structure was used to guide the docking calculations.
Protein 1RPF
Reference C3P, BDBM50233301
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50233301 1RPF-results_50233301.mol2 5.4813 103000;20100
BDBM50292715 1RPF-results_50292715.mol2 4.2841 77000
BDBM50292718 1RPF-results_50292718.mol2 3.8735 203000
BDBM50292719 1RPF-results_50292719.mol2 3.6613 172000
BDBM50292720 1RPF-results_50292720.mol2 4.5641 179000
BDBM50292721 1RPF-results_50292721.mol2 7.4370 41
BDBM50292722 1RPF-results_50292722.mol2 4.4443 82000;78500
BDBM50292723 1RPF-results_50292723.mol2 2.9010 7100;11600
BDBM50292724 1RPF-results_50292724.mol2 3.5985 6000
BDBM50298711 1RPF-results_50298711.mol2 4.0999 7000
BDBM50310540 1RPF-results_50310540.mol2 4.0446 844200
BDBM50331792 1RPF-results_50331792.mol2 2.4663 193000
BDBM50342006 1RPF-results_50342006.mol2 4.3556 61000;75000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C3P from the 1RPF 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.