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Computationally docked structures of congeneric ligands similar to BDBM31523. This Compound is an exact match to PDB HET ID TTT in crystal structure 3E9S, and this crystal structure was used to guide the docking calculations.
Protein 3E9S
Reference TTT, BDBM31523
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31508 3E9S-results_31508.mol2 8.9499 8700
BDBM31514 3E9S-results_31514.mol2 8.4785 12100
BDBM31516 3E9S-results_31516.mol2 5.4577 46100
BDBM31520 3E9S-results_31520.mol2 9.9007 2300
BDBM31521 3E9S-results_31521.mol2 5.6374 22600
BDBM31522 3E9S-results_31522.mol2 7.2000 24800
BDBM31523 3E9S-results_31523.mol2 10.4468 560
BDBM31524 3E9S-results_31524.mol2 10.5481 2640;230
BDBM31525 3E9S-results_31525.mol2 9.9300 11100
BDBM31526 3E9S-results_31526.mol2 9.8182 5200
BDBM31527 3E9S-results_31527.mol2 8.9636 2700
BDBM31530 3E9S-results_31530.mol2 11.7922 1300;1180
BDBM31531 3E9S-results_31531.mol2 11.2038 460
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TTT from the 3E9S 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.