BDBM50389315 CHEMBL2063920

SMILES: CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1C[C@@H]2C[C@H]1CN2

InChI Key: InChIKey=SXRUXZDRZZKTST-MLCCFXAWSA-N

Data: 1 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 1 hit for monomerid = 50389315   

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))	BDBM50389315 (CHEMBL2063920) Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1C[C@@H]2C[C@H]1CN2 |r| Show InChI InChI=1S/C22H26N8S/c1-31-17-5-3-2-4-16(17)27-21-18-19(20(26-12-25-18)24-9-13-6-7-13)28-22(29-21)30-11-14-8-15(30)10-23-14/h2-5,12-15,23H,6-11H2,1H3,(H,24,25,26)(H,27,28,29)/t14-,15?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60E+3	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