BDBM50389321 CHEMBL2063927

SMILES: CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCNCC1

InChI Key: InChIKey=XYMZLLDSUXWTKY-UHFFFAOYSA-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 = 50389321   

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))	BDBM50389321 (CHEMBL2063927) Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCNCC1 Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-12-8-19(9-13-35)34-14-10-27-11-15-34/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	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