BDBM50349741 CHEMBL1809168::US8822447, 139::US9771375, Example 139

SMILES: CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)C1=CCNCC1

InChI Key: InChIKey=UBRBWTYCZSKZLM-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50349741   

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
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50349741 (CHEMBL1809168 | US8822447, 139 | US9771375, Exampl...) Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	25
Janssen Pharmaceutica NV US Patent					Assay Description An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...				US Patent US8822447 (2014) BindingDB Entry DOI: 10.7270/Q2M0443Q
					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50349741 (CHEMBL1809168 | US8822447, 139 | US9771375, Exampl...) Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutica NV US Patent					Assay Description An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...				US Patent US9771375 (2017) BindingDB Entry DOI: 10.7270/Q20R9RJW
					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50349741 (CHEMBL1809168 | US8822447, 139 | US9771375, Exampl...) Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis				Bioorg Med Chem Lett 21: 4762-7 (2011) Article DOI: 10.1016/j.bmcl.2011.06.067 BindingDB Entry DOI: 10.7270/Q2M61KMR
					More data for this Ligand-Target Pair