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)
BDBM7478 1CKP-results_7478.mol2 9.98826
BDBM7533 1CKP-results_7533.mol2 9.2097370;220;140;3490;72;193;110;43;0.70
BDBM27216 1CKP-results_27216.mol2 9.085070;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.
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