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Computationally docked structures of congeneric ligands similar to BDBM13058. This Compound is an exact match to PDB HET ID 667 in crystal structure 1TTM, and this crystal structure was used to guide the docking calculations.
Protein 1TTM
Reference 667, BDBM13058
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13058 1TTM-results_13058.mol2 4.9866 25;1745
BDBM13422 1TTM-results_13422.mol2 5.0243 >10000
BDBM13423 1TTM-results_13423.mol2 5.1067 59;15
BDBM50022178 1TTM-results_50022178.mol2 0.6155 >200000;>100000
BDBM50051829 1TTM-results_50051829.mol2 4.0560 25
BDBM50300203 1TTM-results_50300203.mol2 2.5200 59;62;42500
BDBM50303495 1TTM-results_50303495.mol2 0.9135 24900
BDBM50332024 1TTM-results_50332024.mol2 2.0923 >100000
BDBM50332028 1TTM-results_50332028.mol2 2.9673 >100000
BDBM50332032 1TTM-results_50332032.mol2 3.7465 >100000
BDBM50332034 1TTM-results_50332034.mol2 0.9436 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 667 from the 1TTM 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.