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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 1FJ4, and this crystal structure was used to guide the docking calculations.
Protein 1FJ4
Reference TLM, BDBM50180132
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50138281 1FJ4-results_50138281.mol2 6.2470 20000
BDBM50180103 1FJ4-results_50180103.mol2 6.8151 >1000000
BDBM50180104 1FJ4-results_50180104.mol2 8.4647 >1000000
BDBM50180110 1FJ4-results_50180110.mol2 5.3051 >1000000
BDBM50180116 1FJ4-results_50180116.mol2 6.8361 >1000000
BDBM50180118 1FJ4-results_50180118.mol2 6.6254 >1000000
BDBM50180121 1FJ4-results_50180121.mol2 6.7848 >1000000
BDBM50180122 1FJ4-results_50180122.mol2 7.1268 >1000000
BDBM50180123 1FJ4-results_50180123.mol2 6.5424 >1000000
BDBM50180127 1FJ4-results_50180127.mol2 6.3502 >100000
BDBM50180129 1FJ4-results_50180129.mol2 5.1409 >1000000
BDBM50180130 1FJ4-results_50180130.mol2 7.8802 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TLM from the 1FJ4 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.