Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'finamore' and Initial = 'c'   

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
Bile acid receptor (Homo sapiens (Human))	BDBM50535422 (CHEMBL4527193) Show SMILES C1CC[C@H](NC1)c1nc(no1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C17H17N3O/c1-2-6-13-11-14(9-8-12(13)5-1)16-19-17(21-20-16)15-7-3-4-10-18-15/h1-2,5-6,8-9,11,15,18H,3-4,7,10H2/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	127	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535427 (CHEMBL4464270) Show SMILES C1CC(CCN1)c1nc(no1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C17H17N3O/c1-2-4-14-11-15(6-5-12(14)3-1)16-19-17(21-20-16)13-7-9-18-10-8-13/h1-6,11,13,18H,7-10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535416 (CHEMBL4451559) Show SMILES OCCCCN1CCC(CC1)c1nc(no1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C21H25N3O2/c25-14-4-3-11-24-12-9-17(10-13-24)21-22-20(23-26-21)19-8-7-16-5-1-2-6-18(16)15-19/h1-2,5-8,15,17,25H,3-4,9-14H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535421 (CHEMBL4519624) Show SMILES OCCCCN1CCCC[C@H]1c1nc(no1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C21H25N3O2/c25-14-6-5-13-24-12-4-3-9-19(24)21-22-20(23-26-21)18-11-10-16-7-1-2-8-17(16)15-18/h1-2,7-8,10-11,15,19,25H,3-6,9,12-14H2/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535420 (CHEMBL4541043) Show SMILES OCCCCCN1CCCCC1c1nc(no1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C22H27N3O2/c26-15-7-1-5-13-25-14-6-4-10-20(25)22-23-21(24-27-22)19-12-11-17-8-2-3-9-18(17)16-19/h2-3,8-9,11-12,16,20,26H,1,4-7,10,13-15H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535425 (CHEMBL4562404) Show SMILES OCCCN1CCC[C@H]1c1nc(no1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C19H21N3O2/c23-12-4-11-22-10-3-7-17(22)19-20-18(21-24-19)16-9-8-14-5-1-2-6-15(14)13-16/h1-2,5-6,8-9,13,17,23H,3-4,7,10-12H2/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535417 (CHEMBL4575954) Show SMILES OCCCCCN1CCCC1c1nc(no1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C21H25N3O2/c25-14-5-1-4-12-24-13-6-9-19(24)21-22-20(23-26-21)18-11-10-16-7-2-3-8-17(16)15-18/h2-3,7-8,10-11,15,19,25H,1,4-6,9,12-14H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535423 (CHEMBL4573467) Show SMILES OC(=O)CCCN1CCC(CC1)c1nc(no1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C21H23N3O3/c25-19(26)6-3-11-24-12-9-16(10-13-24)21-22-20(23-27-21)18-8-7-15-4-1-2-5-17(15)14-18/h1-2,4-5,7-8,14,16H,3,6,9-13H2,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.57E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535426 (CHEMBL4539531) Show SMILES OCCCN1CCCC[C@H]1c1nc(no1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H23N3O2/c24-13-5-12-23-11-4-3-8-18(23)20-21-19(22-25-20)17-10-9-15-6-1-2-7-16(15)14-17/h1-2,6-7,9-10,14,18,24H,3-5,8,11-13H2/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535419 (CHEMBL4464005) Show SMILES OC(=O)CCN1CCC[C@H]1c1nc(no1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C19H19N3O3/c23-17(24)9-11-22-10-3-6-16(22)19-20-18(21-25-19)15-8-7-13-4-1-2-5-14(13)12-15/h1-2,4-5,7-8,12,16H,3,6,9-11H2,(H,23,24)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535418 (CHEMBL4457628) Show SMILES OCCCCN1CCC[C@H]1c1nc(no1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H23N3O2/c24-13-4-3-11-23-12-5-8-18(23)20-21-19(22-25-20)17-10-9-15-6-1-2-7-16(15)14-17/h1-2,6-7,9-10,14,18,24H,3-5,8,11-13H2/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535428 (CHEMBL4452655) Show SMILES C1CN[C@@H](C1)c1nc(no1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C16H15N3O/c1-2-5-12-10-13(8-7-11(12)4-1)15-18-16(20-19-15)14-6-3-9-17-14/h1-2,4-5,7-8,10,14,17H,3,6,9H2/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535424 (CHEMBL4564891) Show SMILES OCCCN1CCC(CC1)c1nc(no1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C20H23N3O2/c24-13-3-10-23-11-8-16(9-12-23)20-21-19(22-25-20)18-7-6-15-4-1-2-5-17(15)14-18/h1-2,4-7,14,16,24H,3,8-13H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter as...				ACS Med Chem Lett 10: 504-510 (2019) Article DOI: 10.1021/acsmedchemlett.8b00534 BindingDB Entry DOI: 10.7270/Q2445R07
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535376 (CHEMBL4451432) Show SMILES CC(C)c1onc(c1COc1ccccc1)-c1c(Cl)cccc1Cl |(68.8,-5.51,;67.27,-5.35,;66.64,-3.95,;66.37,-6.6,;64.83,-6.61,;64.36,-8.07,;65.62,-8.97,;66.85,-8.06,;68.32,-8.53,;69.46,-7.5,;70.92,-7.96,;71.25,-9.46,;72.71,-9.93,;73.85,-8.89,;73.52,-7.38,;72.05,-6.92,;65.62,-10.51,;66.96,-11.28,;68.29,-10.5,;66.96,-12.83,;65.63,-13.6,;64.29,-12.83,;64.3,-11.29,;62.96,-10.52,)| Show InChI InChI=1S/C19H17Cl2NO2/c1-12(2)19-14(11-23-13-7-4-3-5-8-13)18(22-24-19)17-15(20)9-6-10-16(17)21/h3-10,12H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.59E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM21724 (3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...) Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)| Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM21675 ((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50535377 (CHEMBL4553281) Show SMILES CC(C)c1onc(c1COc1ccc(COc2ccc(CO)cc2)cc1)-c1c(Cl)cccc1Cl |(8.45,-4.59,;6.92,-4.43,;6.29,-3.03,;6.02,-5.68,;4.48,-5.69,;4.01,-7.15,;5.26,-8.06,;6.5,-7.15,;7.96,-7.61,;9.1,-6.58,;10.57,-7.05,;10.89,-8.55,;12.36,-9.01,;13.5,-7.98,;14.97,-8.44,;16.1,-7.4,;17.57,-7.87,;17.89,-9.37,;19.36,-9.84,;20.5,-8.8,;21.97,-9.26,;23.1,-8.22,;20.16,-7.29,;18.7,-6.83,;13.16,-6.47,;11.7,-6.01,;5.27,-9.6,;6.6,-10.36,;7.94,-9.59,;6.61,-11.91,;5.27,-12.68,;3.94,-11.91,;3.94,-10.37,;2.61,-9.6,)| Show InChI InChI=1S/C27H25Cl2NO4/c1-17(2)27-22(26(30-34-27)25-23(28)4-3-5-24(25)29)16-33-21-12-8-19(9-13-21)15-32-20-10-6-18(14-31)7-11-20/h3-13,17,31H,14-16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	740	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535378 (CHEMBL4562865) Show SMILES COC(=O)c1cccc(c1)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(70.07,-36.96,;69.74,-35.46,;68.27,-35,;67.93,-33.5,;67.13,-36.04,;67.47,-37.55,;66.33,-38.59,;64.87,-38.13,;64.54,-36.62,;65.67,-35.58,;63.08,-36.16,;61.93,-37.19,;60.47,-36.73,;60.15,-35.22,;58.68,-34.76,;57.54,-35.79,;56.07,-35.33,;55.59,-33.86,;54.05,-33.87,;53.58,-35.33,;54.84,-36.24,;54.85,-37.78,;56.18,-38.54,;57.51,-37.77,;56.19,-40.09,;54.85,-40.86,;53.51,-40.09,;53.52,-38.55,;52.18,-37.78,;56.49,-32.61,;58.03,-32.77,;55.86,-31.21,;61.27,-34.18,;62.74,-34.65,)| Show InChI InChI=1S/C27H23Cl2NO4/c1-16(2)26-21(25(30-34-26)24-22(28)8-5-9-23(24)29)15-33-20-12-10-17(11-13-20)18-6-4-7-19(14-18)27(31)32-3/h4-14,16H,15H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535379 (CHEMBL4445722) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl |(28.6,-47.07,;27.07,-46.92,;26.44,-45.51,;26.17,-48.17,;24.63,-48.17,;24.16,-49.64,;25.42,-50.54,;26.65,-49.63,;28.12,-50.1,;29.26,-49.06,;30.72,-49.53,;31.05,-51.03,;32.51,-51.5,;33.65,-50.46,;33.32,-48.95,;31.85,-48.49,;35.12,-50.93,;35.44,-52.43,;36.91,-52.9,;38.05,-51.86,;37.71,-50.35,;36.24,-49.89,;38.84,-49.3,;40.31,-49.76,;38.51,-47.8,;25.42,-52.08,;26.76,-52.84,;28.09,-52.07,;26.76,-54.39,;25.43,-55.17,;24.09,-54.4,;24.09,-52.85,;22.76,-52.08,)| Show InChI InChI=1S/C26H21Cl2NO4/c1-15(2)25-20(24(29-33-25)23-21(27)7-4-8-22(23)28)14-32-19-11-9-16(10-12-19)17-5-3-6-18(13-17)26(30)31/h3-13,15H,14H2,1-2H3,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535380 (CHEMBL4578551) Show SMILES CC(C)c1onc(c1COc1ccc(COc2cccc(c2)C#N)cc1)-c1c(Cl)cccc1Cl |(8.77,-19.43,;7.24,-19.27,;6.61,-17.87,;6.34,-20.52,;4.8,-20.53,;4.32,-21.99,;5.58,-22.9,;6.82,-21.99,;8.28,-22.45,;9.42,-21.42,;10.89,-21.89,;11.21,-23.39,;12.68,-23.85,;13.82,-22.82,;15.29,-23.28,;16.42,-22.24,;17.89,-22.71,;18.21,-24.21,;19.68,-24.68,;20.82,-23.64,;20.48,-22.13,;19.02,-21.67,;21.62,-21.09,;22.75,-20.04,;13.48,-21.31,;12.02,-20.85,;5.59,-24.44,;6.92,-25.2,;8.25,-24.43,;6.93,-26.75,;5.59,-27.52,;4.26,-26.75,;4.26,-25.21,;2.93,-24.44,)| Show InChI InChI=1S/C27H22Cl2N2O3/c1-17(2)27-22(26(31-34-27)25-23(28)7-4-8-24(25)29)16-33-20-11-9-18(10-12-20)15-32-21-6-3-5-19(13-21)14-30/h3-13,17H,15-16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535381 (CHEMBL4591419) Show SMILES CC(C)c1onc(c1COc1ccc(COc2ccc(cc2)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(31.53,-4.64,;30,-4.48,;29.37,-3.08,;29.09,-5.73,;27.55,-5.73,;27.08,-7.2,;28.34,-8.1,;29.57,-7.19,;31.04,-7.66,;32.18,-6.62,;33.65,-7.09,;33.97,-8.59,;35.44,-9.06,;36.58,-8.02,;38.04,-8.49,;39.18,-7.45,;40.65,-7.92,;40.97,-9.42,;42.44,-9.88,;43.58,-8.85,;43.24,-7.33,;41.77,-6.88,;45.05,-9.31,;46.18,-8.27,;45.38,-10.81,;36.24,-6.51,;34.78,-6.05,;28.35,-9.64,;29.68,-10.41,;31.01,-9.63,;29.69,-11.96,;28.35,-12.73,;27.02,-11.96,;27.02,-10.41,;25.68,-9.64,)| Show InChI InChI=1S/C27H23Cl2NO5/c1-16(2)26-21(25(30-35-26)24-22(28)4-3-5-23(24)29)15-34-19-10-6-17(7-11-19)14-33-20-12-8-18(9-13-20)27(31)32/h3-13,16H,14-15H2,1-2H3,(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	300	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535382 (CHEMBL4588863) Show SMILES CC(C)c1onc(c1COc1ccc(COc2cccc(c2)C(O)=O)cc1)-c1c(Cl)cccc1Cl |(56.53,-18.8,;54.99,-18.64,;54.36,-17.24,;54.09,-19.89,;52.55,-19.9,;52.08,-21.36,;53.34,-22.27,;54.57,-21.36,;56.04,-21.82,;57.18,-20.79,;58.64,-21.26,;58.97,-22.76,;60.43,-23.22,;61.57,-22.19,;63.04,-22.65,;64.18,-21.61,;65.65,-22.08,;65.97,-23.58,;67.44,-24.05,;68.57,-23.01,;68.24,-21.5,;66.77,-21.04,;69.37,-20.46,;70.84,-20.92,;69.04,-18.95,;61.24,-20.68,;59.77,-20.22,;53.34,-23.81,;54.68,-24.57,;56.01,-23.8,;54.68,-26.12,;53.35,-26.89,;52.01,-26.12,;52.02,-24.58,;50.68,-23.81,)| Show InChI InChI=1S/C27H23Cl2NO5/c1-16(2)26-21(25(30-35-26)24-22(28)7-4-8-23(24)29)15-34-19-11-9-17(10-12-19)14-33-20-6-3-5-18(13-20)27(31)32/h3-13,16H,14-15H2,1-2H3,(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	460	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535383 (CHEMBL4436469) Show SMILES CC(C)c1onc(c1COc1ccc(CO)cc1)-c1c(Cl)cccc1Cl |(26.86,-19.96,;25.33,-19.8,;24.7,-18.4,;24.43,-21.05,;22.89,-21.06,;22.42,-22.52,;23.67,-23.43,;24.91,-22.52,;26.37,-22.98,;27.51,-21.95,;28.98,-22.41,;29.3,-23.92,;30.77,-24.38,;31.91,-23.35,;33.38,-23.81,;34.51,-22.77,;31.57,-21.83,;30.11,-21.37,;23.68,-24.97,;25.01,-25.73,;26.35,-24.95,;25.02,-27.28,;23.68,-28.05,;22.35,-27.28,;22.35,-25.74,;21.02,-24.97,)| Show InChI InChI=1S/C20H19Cl2NO3/c1-12(2)20-15(11-25-14-8-6-13(10-24)7-9-14)19(23-26-20)18-16(21)4-3-5-17(18)22/h3-9,12,24H,10-11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.93E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM21674 ((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50535384 (CHEMBL4465344) Show SMILES CC(C)c1onc(c1COc1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl |(42.14,-33.95,;40.6,-33.8,;39.97,-32.39,;39.7,-35.04,;38.16,-35.05,;37.69,-36.51,;38.95,-37.42,;40.18,-36.51,;41.65,-36.97,;42.79,-35.94,;44.26,-36.41,;44.58,-37.91,;46.04,-38.38,;47.18,-37.34,;46.85,-35.83,;45.38,-35.37,;47.98,-34.79,;49.45,-35.25,;47.65,-33.28,;38.95,-38.96,;40.29,-39.72,;41.62,-38.95,;40.3,-41.27,;38.96,-42.04,;37.62,-41.27,;37.63,-39.73,;36.29,-38.96,)| Show InChI InChI=1S/C20H17Cl2NO4/c1-11(2)19-14(10-26-13-6-3-5-12(9-13)20(24)25)18(23-27-19)17-15(21)7-4-8-16(17)22/h3-9,11H,10H2,1-2H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.97E+4	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535385 (CHEMBL4455475) Show SMILES CC(C)c1onc(c1COc1ccc(COc2cccc(CO)c2)cc1)-c1c(Cl)cccc1Cl |(31.4,-18.62,;29.87,-18.47,;29.24,-17.06,;28.97,-19.71,;27.43,-19.72,;26.96,-21.19,;28.22,-22.09,;29.45,-21.18,;30.92,-21.65,;32.06,-20.61,;33.52,-21.08,;33.85,-22.58,;35.31,-23.05,;36.45,-22.01,;37.92,-22.47,;39.06,-21.44,;40.52,-21.9,;40.85,-23.4,;42.31,-23.87,;43.45,-22.83,;43.12,-21.32,;44.25,-20.28,;45.72,-20.74,;41.65,-20.86,;36.12,-20.5,;34.65,-20.04,;28.22,-23.63,;29.56,-24.39,;30.89,-23.62,;29.56,-25.94,;28.23,-26.71,;26.89,-25.94,;26.89,-24.4,;25.56,-23.63,)| Show InChI InChI=1S/C27H25Cl2NO4/c1-17(2)27-22(26(30-34-27)25-23(28)7-4-8-24(25)29)16-33-20-11-9-18(10-12-20)15-32-21-6-3-5-19(13-21)14-31/h3-13,17,31H,14-16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	670	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535386 (CHEMBL4535914) Show SMILES COC(=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(90.15,-8.73,;88.68,-8.26,;87.55,-9.3,;87.88,-10.8,;86.08,-8.83,;84.94,-9.87,;83.47,-9.4,;83.15,-7.9,;81.68,-7.43,;80.55,-8.47,;79.08,-8,;78.6,-6.54,;77.06,-6.54,;76.59,-8.01,;77.85,-8.91,;77.85,-10.45,;79.19,-11.22,;80.52,-10.44,;79.19,-12.77,;77.85,-13.54,;76.52,-12.77,;76.52,-11.22,;75.19,-10.45,;79.5,-5.29,;81.03,-5.45,;78.87,-3.89,;84.28,-6.86,;85.74,-7.32,)| Show InChI InChI=1S/C21H19Cl2NO4/c1-12(2)20-15(11-27-14-9-7-13(8-10-14)21(25)26-3)19(24-28-20)18-16(22)5-4-6-17(18)23/h4-10,12H,11H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.59E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535387 (CHEMBL4585144) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1cccc(CO)c1)-c1c(Cl)cccc1Cl |(9.38,-47,;7.84,-46.85,;7.21,-45.44,;6.94,-48.1,;5.4,-48.1,;4.93,-49.57,;6.19,-50.47,;7.42,-49.56,;8.89,-50.03,;10.03,-48.99,;11.5,-49.46,;11.82,-50.96,;13.28,-51.43,;14.42,-50.39,;14.09,-48.88,;12.62,-48.42,;15.89,-50.86,;16.22,-52.36,;17.68,-52.83,;18.82,-51.79,;18.48,-50.28,;19.62,-49.23,;21.09,-49.7,;17.02,-49.82,;6.2,-52.01,;7.53,-52.77,;8.86,-52,;7.54,-54.33,;6.2,-55.1,;4.86,-54.33,;4.87,-52.78,;3.53,-52.01,)| Show InChI InChI=1S/C26H23Cl2NO3/c1-16(2)26-21(25(29-32-26)24-22(27)7-4-8-23(24)28)15-31-20-11-9-18(10-12-20)19-6-3-5-17(13-19)14-30/h3-13,16,30H,14-15H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	830	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540717 (CHEMBL4643260) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C23H37NO2/c1-14(8-11-24)17-4-5-18-16-13-21(26)20-12-15(25)6-9-23(20,3)19(16)7-10-22(17,18)2/h14-21,25-26H,4-10,12-13H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.65E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540718 (CHEMBL4635684) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@](C)(O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C24H39NO2/c1-15(9-12-25)18-5-6-19-17-14-24(4,27)21-13-16(26)7-10-23(21,3)20(17)8-11-22(18,19)2/h15-21,26-27H,5-11,13-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540719 (CHEMBL4643368) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@](C)(O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C24H39NO2/c1-15(9-12-25)18-5-6-19-17-14-24(4,27)21-13-16(26)7-10-23(21,3)20(17)8-11-22(18,19)2/h15-21,26-27H,5-11,13-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	570	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540720 (CHEMBL4647613) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@](O)(CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C25H41NO2/c1-5-25(28)15-18-20-7-6-19(16(2)10-13-26)23(20,3)12-9-21(18)24(4)11-8-17(27)14-22(24)25/h16-22,27-28H,5-12,14-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22-,23-,24-,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	300	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540721 (CHEMBL4646200) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@](O)(CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C25H41NO2/c1-5-25(28)15-18-20-7-6-19(16(2)10-13-26)23(20,3)12-9-21(18)24(4)11-8-17(27)14-22(24)25/h16-22,27-28H,5-12,14-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22-,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	660	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540722 (CHEMBL4648823) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@](O)(CCC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C26H43NO2/c1-5-11-26(29)16-19-21-7-6-20(17(2)10-14-27)24(21,3)13-9-22(19)25(4)12-8-18(28)15-23(25)26/h17-23,28-29H,5-13,15-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540723 (CHEMBL4638053) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@](O)(C(C)C)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C26H43NO2/c1-16(2)26(29)15-19-21-7-6-20(17(3)10-13-27)24(21,4)12-9-22(19)25(5)11-8-18(28)14-23(25)26/h16-23,28-29H,6-12,14-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.78E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540724 (CHEMBL4646264) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@](O)(C=C)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C25H39NO2/c1-5-25(28)15-18-20-7-6-19(16(2)10-13-26)23(20,3)12-9-21(18)24(4)11-8-17(27)14-22(24)25/h5,16-22,27-28H,1,6-12,14-15H2,2-4H3/t16-,17-,18+,19-,20+,21+,22-,23-,24-,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.26E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540725 (CHEMBL4637054) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@](O)(CCCC=C)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C28H45NO2/c1-5-6-7-13-28(31)18-21-23-9-8-22(19(2)12-16-29)26(23,3)15-11-24(21)27(4)14-10-20(30)17-25(27)28/h5,19-25,30-31H,1,6-15,17-18H2,2-4H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	780	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540726 (CHEMBL4635505) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@](O)(c4ccccc4)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C29H41NO2/c1-19(13-16-30)23-9-10-24-22-18-29(32,20-7-5-4-6-8-20)26-17-21(31)11-14-28(26,3)25(22)12-15-27(23,24)2/h4-8,19,21-26,31-32H,9-15,17-18H2,1-3H3/t19-,21-,22+,23-,24+,25+,26-,27-,28-,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.58E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50540727 (CHEMBL4642126) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@](O)(CC=C)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC#N |r| Show InChI InChI=1S/C26H41NO2/c1-5-11-26(29)16-19-21-7-6-20(17(2)10-14-27)24(21,3)13-9-22(19)25(4)12-8-18(28)15-23(25)26/h5,17-23,28-29H,1,6-13,15-16H2,2-4H3/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter ge...				ACS Med Chem Lett 11: 818-824 (2020) Article DOI: 10.1021/acsmedchemlett.9b00636 BindingDB Entry DOI: 10.7270/Q2DV1PD0
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535375 (CHEMBL4592387) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)C(O)=O)-c1c(Cl)cccc1Cl |(43.82,-19.15,;42.28,-18.99,;41.65,-17.59,;41.38,-20.24,;39.84,-20.25,;39.37,-21.71,;40.63,-22.62,;41.86,-21.71,;43.33,-22.17,;44.47,-21.14,;45.94,-21.6,;46.26,-23.11,;47.72,-23.57,;48.86,-22.54,;48.53,-21.03,;47.06,-20.57,;50.33,-23,;51.47,-21.96,;50.66,-24.51,;40.63,-24.16,;41.97,-24.92,;43.3,-24.15,;41.98,-26.47,;40.64,-27.24,;39.3,-26.47,;39.31,-24.93,;37.97,-24.16,)| Show InChI InChI=1S/C20H17Cl2NO4/c1-11(2)19-14(10-26-13-8-6-12(7-9-13)20(24)25)18(23-27-19)17-15(21)4-3-5-16(17)22/h3-9,11H,10H2,1-2H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.67E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535374 (CHEMBL4591348) Show SMILES COC(=O)c1cccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)c1 |(86.03,-19.45,;84.9,-20.49,;83.43,-20.02,;83.09,-18.52,;82.29,-21.06,;82.63,-22.58,;81.49,-23.61,;80.02,-23.15,;79.7,-21.64,;78.23,-21.18,;77.09,-22.21,;75.62,-21.75,;75.14,-20.28,;73.6,-20.29,;73.13,-21.75,;74.39,-22.66,;74.4,-24.2,;75.73,-24.96,;77.06,-24.18,;75.74,-26.51,;74.4,-27.28,;73.07,-26.51,;73.07,-24.97,;71.73,-24.2,;76.05,-19.03,;77.58,-19.19,;75.42,-17.63,;80.83,-20.6,)| Show InChI InChI=1S/C21H19Cl2NO4/c1-12(2)20-15(11-27-14-7-4-6-13(10-14)21(25)26-3)19(24-28-20)18-16(22)8-5-9-17(18)23/h4-10,12H,11H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.06E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535373 (CHEMBL4471591) Show SMILES CC(C)c1onc(c1COc1cccc(c1)C#N)-c1c(Cl)cccc1Cl |(10.75,-33.29,;9.22,-33.14,;8.59,-31.73,;8.32,-34.38,;6.78,-34.39,;6.31,-35.85,;7.57,-36.76,;8.8,-35.85,;10.27,-36.31,;11.41,-35.28,;12.87,-35.75,;13.19,-37.25,;14.66,-37.72,;15.8,-36.68,;15.47,-35.17,;14,-34.71,;16.6,-34.13,;17.74,-33.08,;7.57,-38.3,;8.91,-39.06,;10.24,-38.29,;8.91,-40.61,;7.58,-41.38,;6.24,-40.61,;6.24,-39.07,;4.91,-38.3,)| Show InChI InChI=1S/C20H16Cl2N2O2/c1-12(2)20-15(11-25-14-6-3-5-13(9-14)10-23)19(24-26-20)18-16(21)7-4-8-17(18)22/h3-9,12H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535372 (CHEMBL4532035) Show SMILES COC(=O)c1cccc(OCc2ccc(OCc3c(onc3-c3c(Cl)cccc3Cl)C(C)C)cc2)c1 |(71.09,-4.84,;69.95,-5.88,;68.48,-5.42,;68.15,-3.92,;67.35,-6.46,;67.69,-7.97,;66.55,-9.01,;65.08,-8.55,;64.76,-7.05,;63.29,-6.58,;62.15,-7.62,;60.69,-7.15,;59.55,-8.19,;58.08,-7.72,;57.76,-6.22,;56.29,-5.75,;55.15,-6.79,;53.68,-6.32,;53.2,-4.86,;51.66,-4.86,;51.19,-6.33,;52.45,-7.23,;52.46,-8.77,;53.79,-9.54,;55.12,-8.76,;53.8,-11.09,;52.46,-11.86,;51.13,-11.09,;51.13,-9.54,;49.79,-8.77,;54.11,-3.61,;55.64,-3.77,;53.47,-2.21,;58.89,-5.18,;60.35,-5.64,;65.88,-6,)| Show InChI InChI=1S/C28H25Cl2NO5/c1-17(2)27-22(26(31-36-27)25-23(29)8-5-9-24(25)30)16-35-20-12-10-18(11-13-20)15-34-21-7-4-6-19(14-21)28(32)33-3/h4-14,17H,15-16H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.15E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535371 (CHEMBL4455911) Show SMILES COC(=O)c1ccc(OCc2ccc(OCc3c(onc3-c3c(Cl)cccc3Cl)C(C)C)cc2)cc1 |(65.15,-52.07,;63.68,-51.61,;62.55,-52.65,;62.88,-54.15,;61.08,-52.18,;59.94,-53.22,;58.47,-52.76,;58.15,-51.26,;56.68,-50.79,;55.54,-51.83,;54.08,-51.36,;52.94,-52.4,;51.47,-51.93,;51.15,-50.43,;49.68,-49.96,;48.54,-51,;47.07,-50.53,;46.59,-49.07,;45.05,-49.07,;44.58,-50.54,;45.84,-51.44,;45.85,-52.98,;47.18,-53.75,;48.51,-52.97,;47.19,-55.3,;45.85,-56.07,;44.52,-55.3,;44.52,-53.75,;43.18,-52.98,;47.5,-47.82,;49.03,-47.98,;46.87,-46.42,;52.28,-49.39,;53.74,-49.85,;59.27,-50.21,;60.74,-50.67,)| Show InChI InChI=1S/C28H25Cl2NO5/c1-17(2)27-22(26(31-36-27)25-23(29)5-4-6-24(25)30)16-35-20-11-7-18(8-12-20)15-34-21-13-9-19(10-14-21)28(32)33-3/h4-14,17H,15-16H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	730	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535370 (CHEMBL4448603) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)C#N)-c1c(Cl)cccc1Cl |(9.81,-19.6,;8.28,-19.45,;7.65,-18.04,;7.38,-20.7,;5.84,-20.7,;5.37,-22.17,;6.63,-23.07,;7.86,-22.16,;9.33,-22.63,;10.46,-21.59,;11.93,-22.06,;12.25,-23.56,;13.72,-24.03,;14.86,-22.99,;14.53,-21.48,;13.06,-21.02,;16.33,-23.46,;17.8,-23.92,;6.63,-24.61,;7.97,-25.37,;9.3,-24.6,;7.97,-26.92,;6.63,-27.7,;5.3,-26.92,;5.3,-25.38,;3.97,-24.61,)| Show InChI InChI=1S/C20H16Cl2N2O2/c1-12(2)20-15(11-25-14-8-6-13(10-23)7-9-14)19(24-26-20)18-16(21)4-3-5-17(18)22/h3-9,12H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	810	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535369 (CHEMBL4461163) Show SMILES CC(C)c1onc(c1COc1ccc(COc2ccc(cc2)C#N)cc1)-c1c(Cl)cccc1Cl |(73.2,-47.85,;71.66,-47.7,;71.03,-46.29,;70.76,-48.95,;69.22,-48.95,;68.75,-50.42,;70.01,-51.32,;71.24,-50.41,;72.71,-50.88,;73.85,-49.84,;75.32,-50.31,;75.64,-51.81,;77.11,-52.28,;78.25,-51.24,;79.71,-51.71,;80.85,-50.67,;82.32,-51.13,;82.64,-52.63,;84.11,-53.1,;85.25,-52.06,;84.91,-50.55,;83.44,-50.09,;86.72,-52.53,;88.18,-52.99,;77.91,-49.73,;76.45,-49.27,;70.02,-52.86,;71.35,-53.62,;72.68,-52.85,;71.36,-55.17,;70.02,-55.95,;68.68,-55.18,;68.69,-53.63,;67.35,-52.86,)| Show InChI InChI=1S/C27H22Cl2N2O3/c1-17(2)27-22(26(31-34-27)25-23(28)4-3-5-24(25)29)16-33-21-12-8-19(9-13-21)15-32-20-10-6-18(14-30)7-11-20/h3-13,17H,15-16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	940	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535368 (CHEMBL4450943) Show SMILES CC(C)c1onc(c1COc1cccc(CO)c1)-c1c(Cl)cccc1Cl |(25.69,-33.38,;24.15,-33.22,;23.52,-31.82,;23.25,-34.47,;21.71,-34.47,;21.24,-35.94,;22.5,-36.84,;23.73,-35.93,;25.2,-36.4,;26.34,-35.36,;27.81,-35.83,;28.13,-37.33,;29.59,-37.8,;30.73,-36.76,;30.4,-35.25,;31.53,-34.21,;33,-34.67,;28.93,-34.79,;22.5,-38.38,;23.84,-39.15,;25.17,-38.37,;23.85,-40.7,;22.51,-41.47,;21.17,-40.7,;21.18,-39.15,;19.84,-38.38,)| Show InChI InChI=1S/C20H19Cl2NO3/c1-12(2)20-15(11-25-14-6-3-5-13(9-14)10-24)19(23-26-20)18-16(21)7-4-8-17(18)22/h3-9,12,24H,10-11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.37E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50535367 (CHEMBL4456883) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)S(C)(=O)=O)-c1c(Cl)cccc1Cl |(60.49,-19.96,;58.96,-19.8,;58.33,-18.4,;58.06,-21.05,;56.52,-21.06,;56.05,-22.52,;57.3,-23.43,;58.54,-22.52,;60,-22.98,;61.14,-21.95,;62.61,-22.41,;62.93,-23.92,;64.4,-24.38,;65.54,-23.35,;65.2,-21.83,;63.74,-21.37,;67,-23.81,;68.14,-22.77,;68.09,-24.9,;66.61,-25.29,;57.31,-24.97,;58.65,-25.73,;59.98,-24.95,;58.65,-27.28,;57.31,-28.05,;55.98,-27.28,;55.98,-25.74,;54.65,-24.97,)| Show InChI InChI=1S/C20H19Cl2NO4S/c1-12(2)20-15(11-26-13-7-9-14(10-8-13)28(3,24)25)19(23-27-20)18-16(21)5-4-6-17(18)22/h4-10,12H,11H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a
University of Naples "Federico II" Curated by ChEMBL					Assay Description Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase rep...				ACS Med Chem Lett 10: 407-412 (2019) Article DOI: 10.1021/acsmedchemlett.8b00423 BindingDB Entry DOI: 10.7270/Q2WM1HXK
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50028027 (CHEMBL3342086) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCO |r| Show InChI InChI=1S/C25H44O3/c1-5-17-21-14-16(27)8-11-25(21,4)20-9-12-24(3)18(15(2)10-13-26)6-7-19(24)22(20)23(17)28/h15-23,26-28H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	400	n/a	n/a	n/a	n/a
University of Naples"Federico II" Curated by ChEMBL					Assay Description Agonist activity at GP-BAR1 (unknown origin) in human HEK293 cells assessed as receptor transactivation at 100 nM to 50 uM incubated for 16 hrs by CR...				J Med Chem 57: 8477-95 (2014) Article DOI: 10.1021/jm501273r BindingDB Entry DOI: 10.7270/Q2RF5WMN
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50028028 (CHEMBL3342082) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCO |r| Show InChI InChI=1S/C26H46O3/c1-5-18-22-15-17(28)10-12-26(22,4)21-11-13-25(3)19(16(2)7-6-14-27)8-9-20(25)23(21)24(18)29/h16-24,27-29H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.03E+3	n/a	n/a	n/a	n/a
University of Naples"Federico II" Curated by ChEMBL					Assay Description Agonist activity at GP-BAR1 (unknown origin) in human HEK293 cells assessed as receptor transactivation at 100 nM to 50 uM incubated for 16 hrs by CR...				J Med Chem 57: 8477-95 (2014) Article DOI: 10.1021/jm501273r BindingDB Entry DOI: 10.7270/Q2RF5WMN
					More data for this Ligand-Target Pair

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