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Computationally docked structures of congeneric ligands similar to BDBM50180135. This Compound is an exact match to PDB HET ID TL5 in crystal structure 2AQ7, and this crystal structure was used to guide the docking calculations.
Protein 2AQ7
Reference TL5, BDBM50180135
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50138281 2AQ7-results_50138281.mol2 5.2708 20000
BDBM50180103 2AQ7-results_50180103.mol2 5.8308 >1000000
BDBM50180104 2AQ7-results_50180104.mol2 5.3903 >1000000
BDBM50180110 2AQ7-results_50180110.mol2 6.2039 >1000000
BDBM50180116 2AQ7-results_50180116.mol2 5.3311 >1000000
BDBM50180121 2AQ7-results_50180121.mol2 6.6331 >1000000
BDBM50180122 2AQ7-results_50180122.mol2 5.2562 >1000000
BDBM50180123 2AQ7-results_50180123.mol2 5.1625 >1000000
BDBM50180127 2AQ7-results_50180127.mol2 4.0657 >100000
BDBM50180129 2AQ7-results_50180129.mol2 4.0219 >1000000
BDBM50180130 2AQ7-results_50180130.mol2 3.9507 >100000
BDBM50180135 2AQ7-results_50180135.mol2 6.3984 500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TL5 from the 2AQ7 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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