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Computationally docked structures of congeneric ligands similar to BDBM8726. This Compound is an exact match to PDB HET ID TCL in crystal structure 1NHG, and this crystal structure was used to guide the docking calculations.
Protein 1NHG
Reference TCL, BDBM8726
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8726 1NHG-results_8726.mol2 2.5004 0.05;0.11;28;8;0.28;31;53;7;10;0.80;0.00;14;7173;70;200;66
BDBM25401 1NHG-results_25401.mol2 2.9885 200
BDBM25403 1NHG-results_25403.mol2 2.8160 49
BDBM25407 1NHG-results_25407.mol2 3.5074 110
BDBM25409 1NHG-results_25409.mol2 3.5257 480
BDBM25419 1NHG-results_25419.mol2 1.3562 71
BDBM25420 1NHG-results_25420.mol2 3.4459 76
BDBM50174765 1NHG-results_50174765.mol2 2.7030 360
BDBM50174767 1NHG-results_50174767.mol2 3.5560 190
BDBM50174768 1NHG-results_50174768.mol2 2.1407 220
BDBM50174775 1NHG-results_50174775.mol2 2.6668 120
BDBM50182380 1NHG-results_50182380.mol2 3.1549 7000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TCL from the 1NHG 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.