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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 1JVU, and this crystal structure was used to guide the docking calculations.
Protein 1JVU
Reference C2P, BDBM50298711
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 1JVU-results_50118239.mol2 5.0270 647000
BDBM50233301 1JVU-results_50233301.mol2 5.7489 103000;20100
BDBM50292715 1JVU-results_50292715.mol2 4.4428 77000
BDBM50292718 1JVU-results_50292718.mol2 3.6586 203000
BDBM50292719 1JVU-results_50292719.mol2 3.3308 172000
BDBM50292720 1JVU-results_50292720.mol2 4.2881 179000
BDBM50292721 1JVU-results_50292721.mol2 9.9644 41
BDBM50292722 1JVU-results_50292722.mol2 3.8707 82000;78500
BDBM50292723 1JVU-results_50292723.mol2 4.8943 7100;11600
BDBM50292724 1JVU-results_50292724.mol2 3.9921 6000
BDBM50298711 1JVU-results_50298711.mol2 6.7224 7000
BDBM50310540 1JVU-results_50310540.mol2 6.9473 844200
BDBM50331792 1JVU-results_50331792.mol2 1.5963 193000
BDBM50342006 1JVU-results_50342006.mol2 3.7840 61000;75000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C2P from the 1JVU 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.