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Computationally docked structures of congeneric ligands similar to BDBM7114. This Compound is an exact match to PDB HET ID 529 in crystal structure 2BPM, and this crystal structure was used to guide the docking calculations.
Protein 2BPM
Reference 529, BDBM7114
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7096 2BPM-results_7096.mol2 2.8616 >10000
BDBM7098 2BPM-results_7098.mol2 6.4250 84
BDBM7099 2BPM-results_7099.mol2 6.2333 6000
BDBM7100 2BPM-results_7100.mol2 6.4227 2500
BDBM7101 2BPM-results_7101.mol2 6.9386 37
BDBM7102 2BPM-results_7102.mol2 7.0225 240
BDBM7104 2BPM-results_7104.mol2 7.0996 150
BDBM7108 2BPM-results_7108.mol2 6.9118 37
BDBM7109 2BPM-results_7109.mol2 7.3051 77
BDBM7114 2BPM-results_7114.mol2 6.9450 11
BDBM7115 2BPM-results_7115.mol2 6.6716 73
BDBM7122 2BPM-results_7122.mol2 7.1165 200
BDBM7123 2BPM-results_7123.mol2 6.9191 80
BDBM7153 2BPM-results_7153.mol2 5.3432 48
BDBM7158 2BPM-results_7158.mol2 6.0130 56
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 529 from the 2BPM 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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