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Computationally docked structures of congeneric ligands similar to BDBM31147. This Compound is an exact match to PDB HET ID 4P5 in crystal structure 3CUK, and this crystal structure was used to guide the docking calculations.
Protein 3CUK
Reference 4P5, BDBM31147
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31147 3CUK-results_31147.mol2 6.2450 36214;17729;14;3;37
BDBM50260724 3CUK-results_50260724.mol2 5.9434 >5000
BDBM50260730 3CUK-results_50260730.mol2 5.9396 1426
BDBM50260769 3CUK-results_50260769.mol2 3.3186 >5000
BDBM50260770 3CUK-results_50260770.mol2 7.4481 >5000
BDBM50260771 3CUK-results_50260771.mol2 1.3075 >5000
BDBM50260809 3CUK-results_50260809.mol2 1.9546 >5000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4P5 from the 3CUK 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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