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Computationally docked structures of congeneric ligands similar to BDBM19769. This Compound is an exact match to PDB HET ID 2CA in crystal structure 1NLJ, and this crystal structure was used to guide the docking calculations.
Protein 1NLJ
Reference 2CA, BDBM19769
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19769 1NLJ-results_19769.mol2 8.0221 70;80
BDBM19770 1NLJ-results_19770.mol2 9.2415 0.01
BDBM19771 1NLJ-results_19771.mol2 8.7839 2
BDBM19774 1NLJ-results_19774.mol2 8.0994 29
BDBM19775 1NLJ-results_19775.mol2 8.2745 0.14
BDBM19777 1NLJ-results_19777.mol2 4.4964 5
BDBM19778 1NLJ-results_19778.mol2 8.2722 0.50
BDBM19779 1NLJ-results_19779.mol2 8.8448 3
BDBM19781 1NLJ-results_19781.mol2 3.7525 4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2CA from the 1NLJ 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.