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SMILES: Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F

InChI Key: InChIKey=WGGLFBHKWDZGCX-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50019330   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019330 (CHEMBL3289429) Show SMILES Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F Show InChI InChI=1S/C7H5F3N4S/c1-3-13-5(7(8,9)10)4(15-3)6-11-2-12-14-6/h2H,1H3,(H,11,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.51E+5	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface plasmon resonance assay				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019330 (CHEMBL3289429) Show SMILES Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F Show InChI InChI=1S/C7H5F3N4S/c1-3-13-5(7(8,9)10)4(15-3)6-11-2-12-14-6/h2H,1H3,(H,11,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.51E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair