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 8.94998700
BDBM31514 3E9S-results_31514.mol2 8.478512100
BDBM31516 3E9S-results_31516.mol2 5.457746100
BDBM31520 3E9S-results_31520.mol2 9.90072300
BDBM31521 3E9S-results_31521.mol2 5.637422600
BDBM31522 3E9S-results_31522.mol2 7.200024800
BDBM31523 3E9S-results_31523.mol2 10.4468560
BDBM31524 3E9S-results_31524.mol2 10.54812640;230
BDBM31525 3E9S-results_31525.mol2 9.930011100
BDBM31526 3E9S-results_31526.mol2 9.81825200
BDBM31527 3E9S-results_31527.mol2 8.96362700
BDBM31530 3E9S-results_31530.mol2 11.79221300;1180
BDBM31531 3E9S-results_31531.mol2 11.2038460
*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.
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