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Computationally docked structures of congeneric ligands similar to BDBM50180132. This Compound is an exact match to PDB HET ID TLM in crystal structure 2VB8, and this crystal structure was used to guide the docking calculations.
Protein 2VB8
Reference TLM, BDBM50180132
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50138281 2VB8-results_50138281.mol2 6.8383 20000
BDBM50180103 2VB8-results_50180103.mol2 6.9701 >1000000
BDBM50180104 2VB8-results_50180104.mol2 6.8681 >1000000
BDBM50180110 2VB8-results_50180110.mol2 7.4983 >1000000
BDBM50180116 2VB8-results_50180116.mol2 6.1928 >1000000
BDBM50180118 2VB8-results_50180118.mol2 7.3714 >1000000
BDBM50180121 2VB8-results_50180121.mol2 8.7164 >1000000
BDBM50180122 2VB8-results_50180122.mol2 8.7286 >1000000
BDBM50180123 2VB8-results_50180123.mol2 7.0264 >1000000
BDBM50180127 2VB8-results_50180127.mol2 3.8749 >100000
BDBM50180129 2VB8-results_50180129.mol2 8.1209 >1000000
BDBM50180130 2VB8-results_50180130.mol2 7.9551 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TLM from the 2VB8 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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