BindingDB PrimarySearch

BDBM50428101 CHEMBL2331648

SMILES: CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1

InChI Key: InChIKey=RJTJMAVCPOTSLB-UHFFFAOYSA-N

Data: 8 IC50 6 EC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50428101
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
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	75	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline				Bioorg Med Chem Lett 23: 1407-11 (2013) Article DOI: 10.1016/j.bmcl.2012.12.076 BindingDB Entry DOI: 10.7270/Q2WQ054S
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.30	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...				Bioorg Med Chem Lett 23: 1407-11 (2013) Article DOI: 10.1016/j.bmcl.2012.12.076 BindingDB Entry DOI: 10.7270/Q2WQ054S
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	147	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human recombinant TGR5 expressed in NCI-H716 cells assessed as increase in intracellular cAMP measured after 1 hr				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 in human PBMC cells assessed as increase in intracellular cAMP measured after 1 hr by human whole blood assay				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	75	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.30	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human FXR assessed as ligand dependent binding of cofactor to the receptor-ligand complex by TRF method				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at GST-tagged human FXR assessed as binding of receptor to cofactor by TRF method				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair