Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'G-protein coupled bile acid receptor 1' and Ligand = 'BDBM50428101'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	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
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	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
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	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
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	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
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	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
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	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
					More data for this Ligand-Target Pair