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Computationally docked structures of congeneric ligands similar to BDBM7478. This Compound is an exact match to PDB HET ID PVB in crystal structure 1CKP, and this crystal structure was used to guide the docking calculations.
Protein 1CKP
Reference PVB, BDBM7478
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7533 1CKP-results_7533.mol2 9.2097 370;220;140
BDBM27216 1CKP-results_27216.mol2 9.0850 70;30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PVB from the 1CKP 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.