BindingDB PrimarySearch

BDBM50241178 CHEMBL4070442

SMILES: C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1

InChI Key: InChIKey=FAXXYODRCHXHTQ-HUBLWGQQSA-N

Data: 8 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50241178
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	389	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	316	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged KHK-C expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Ketohexokinase (Rattus norvegicus)	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged KHK-C expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars		n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Ketohexokinase (Rattus norvegicus)	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase (Rattus norvegicus)	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Terns Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of rat KHK				J Med Chem 63: 5031-5073 (2020) Article DOI: 10.1021/acs.jmedchem.9b01701
Terns Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Terns Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged human KHK expressed in Escherichia coli in presence of NADPH				J Med Chem 63: 5031-5073 (2020) Article DOI: 10.1021/acs.jmedchem.9b01701
Terns Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM50241178 (CHEMBL4070442) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair