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Computationally docked structures of congeneric ligands similar to BDBM7755. This Compound is an exact match to PDB HET ID 107 in crystal structure 1FVV, and this crystal structure was used to guide the docking calculations.
Protein 1FVV
Reference 107, BDBM7755
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7744 1FVV-results_7744.mol2 9.3217 3
BDBM7747 1FVV-results_7747.mol2 9.8180 6
BDBM7748 1FVV-results_7748.mol2 9.9837 5
BDBM7749 1FVV-results_7749.mol2 11.3567 5
BDBM7751 1FVV-results_7751.mol2 11.4689 0.54
BDBM7752 1FVV-results_7752.mol2 11.8583 5
BDBM7754 1FVV-results_7754.mol2 11.0546 4
BDBM7755 1FVV-results_7755.mol2 11.0563 10
BDBM7756 1FVV-results_7756.mol2 11.1650 6
BDBM7757 1FVV-results_7757.mol2 11.4728 281
BDBM7758 1FVV-results_7758.mol2 10.8286 6
BDBM7760 1FVV-results_7760.mol2 9.8631 3
BDBM7761 1FVV-results_7761.mol2 9.8322 75
BDBM7766 1FVV-results_7766.mol2 9.4909 6
BDBM91779 1FVV-results_91779.mol2 10.8634 333
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 107 from the 1FVV 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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