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Computationally docked structures of congeneric ligands similar to BDBM50300099. This Compound is an exact match to PDB HET ID WTC in crystal structure 3JSI, and this crystal structure was used to guide the docking calculations.
Protein 3JSI
Reference WTC, BDBM50300099
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50300099 3JSI-results_50300099.mol2 7.8578 2;0.80
BDBM50300100 3JSI-results_50300100.mol2 7.5837 150
BDBM50300101 3JSI-results_50300101.mol2 7.8666 66
BDBM50300102 3JSI-results_50300102.mol2 7.7269 63
BDBM50300103 3JSI-results_50300103.mol2 9.2290 40
BDBM50300104 3JSI-results_50300104.mol2 8.6648 200
BDBM50300105 3JSI-results_50300105.mol2 9.2952 29
BDBM50300106 3JSI-results_50300106.mol2 8.8613 16
BDBM50300107 3JSI-results_50300107.mol2 8.7380 11
BDBM50300108 3JSI-results_50300108.mol2 8.6852 15
BDBM50300109 3JSI-results_50300109.mol2 8.6387 11
BDBM50300110 3JSI-results_50300110.mol2 8.0759 11
BDBM50300111 3JSI-results_50300111.mol2 7.8671 12
BDBM50300112 3JSI-results_50300112.mol2 8.1969 2
BDBM50300113 3JSI-results_50300113.mol2 8.5251 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WTC from the 3JSI 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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