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Computationally docked structures of congeneric ligands similar to BDBM7108. This Compound is an exact match to PDB HET ID 292 in crystal structure 1VYW, and this crystal structure was used to guide the docking calculations.
Protein 1VYW
Reference 292, BDBM7108
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7094 1VYW-results_7094.mol2 7.1777 99
BDBM7095 1VYW-results_7095.mol2 7.3488 960
BDBM7096 1VYW-results_7096.mol2 4.7915 >10000
BDBM7097 1VYW-results_7097.mol2 6.7854 2600
BDBM7098 1VYW-results_7098.mol2 7.6376 84
BDBM7099 1VYW-results_7099.mol2 6.1913 6000
BDBM7108 1VYW-results_7108.mol2 8.9995 37
BDBM7153 1VYW-results_7153.mol2 7.4401 48
BDBM7154 1VYW-results_7154.mol2 7.5606 74
BDBM7155 1VYW-results_7155.mol2 8.1075 29
BDBM7158 1VYW-results_7158.mol2 7.7935 56
BDBM7159 1VYW-results_7159.mol2 7.6465 4
BDBM7160 1VYW-results_7160.mol2 7.8816 9
BDBM7162 1VYW-results_7162.mol2 8.0763 4
BDBM7165 1VYW-results_7165.mol2 7.6569 38
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 292 from the 1VYW 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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