BDBM50389314 CHEMBL2063919

SMILES: CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@H]2CNC[C@@H]12

InChI Key: InChIKey=AYFLWWXYKYRICQ-FUHWJXTLSA-N

Data: 1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50389314   

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))	BDBM50389314 (CHEMBL2063919) Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@H]2CNC[C@@H]12 |r| Show InChI InChI=1S/C24H30N8S/c1-33-19-7-3-2-6-17(19)29-23-20-21(22(28-14-27-20)26-11-15-8-9-15)30-24(31-23)32-10-4-5-16-12-25-13-18(16)32/h2-3,6-7,14-16,18,25H,4-5,8-13H2,1H3,(H,26,27,28)(H,29,30,31)/t16-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Companies of Johnson& Johnson Curated by ChEMBL					Assay Description Inhibition of recombinant human hepatic KHKC				Bioorg Med Chem Lett 22: 5326-9 (2012) Article DOI: 10.1016/j.bmcl.2012.06.008 BindingDB Entry DOI: 10.7270/Q21J9BV6
					More data for this Ligand-Target Pair