Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50045009   

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))	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	65	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50041461 (CHEMBL3357418) Show SMILES CC(C)n1cnc(COc2c(Cl)cccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C29H25Cl3N2O4/c1-18(2)34-17-33-26(15-38-28-23(30)7-4-8-24(28)31)27(34)16-37-22-12-11-20(25(32)14-22)10-9-19-5-3-6-21(13-19)29(35)36/h3-14,17-18H,15-16H2,1-2H3,(H,35,36)/b10-9+	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	n/a	n/a	562	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50041462 (CHEMBL3357417) Show SMILES CC(C)c1occ(COc2c(Cl)cccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C30H25Cl3O5/c1-18(2)28-24(22(15-37-28)16-38-29-25(31)7-4-8-26(29)32)17-36-23-12-11-20(27(33)14-23)10-9-19-5-3-6-21(13-19)30(34)35/h3-15,18H,16-17H2,1-2H3,(H,34,35)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50041463 (CHEMBL3357416) Show SMILES CC(C)c1oc(=O)n(CCc2c(Cl)cccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C30H26Cl3NO5/c1-18(2)28-27(34(30(37)39-28)14-13-23-24(31)7-4-8-25(23)32)17-38-22-12-11-20(26(33)16-22)10-9-19-5-3-6-21(15-19)29(35)36/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,35,36)/b10-9+	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	n/a	n/a	35	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50041477 (CHEMBL3357422) Show SMILES CC(C)c1cnn(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(62.92,-25.95,;62.61,-27.46,;61.15,-27.95,;63.77,-28.48,;65.27,-28.15,;66.05,-29.48,;65.02,-30.63,;63.62,-30.01,;62.29,-30.78,;60.96,-30.02,;59.63,-30.8,;58.28,-30.03,;56.96,-30.81,;56.97,-32.34,;55.64,-33.12,;54.3,-32.35,;52.97,-33.13,;52.97,-34.68,;51.64,-35.45,;50.3,-34.68,;50.3,-33.13,;51.63,-32.36,;48.97,-32.37,;48.97,-30.83,;47.63,-33.14,;58.3,-33.11,;58.3,-34.65,;59.63,-32.34,;65,-32.17,;63.65,-32.91,;62.33,-32.12,;63.62,-34.45,;64.94,-35.24,;66.29,-34.49,;66.31,-32.95,;67.65,-32.2,)| Show InChI InChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+	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	n/a	n/a	20	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50041474 (CHEMBL3357419) Show SMILES CC(C)c1ncn(CCc2c(Cl)cccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C30H27Cl3N2O3/c1-19(2)29-28(35(18-34-29)14-13-24-25(31)7-4-8-26(24)32)17-38-23-12-11-21(27(33)16-23)10-9-20-5-3-6-22(15-20)30(36)37/h3-12,15-16,18-19H,13-14,17H2,1-2H3,(H,36,37)/b10-9+	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	n/a	n/a	676	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50041475 (CHEMBL3357420) Show SMILES CC(C)n1nnc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(16.5,-24.84,;16.19,-26.35,;14.73,-26.83,;17.35,-27.37,;18.85,-27.04,;19.63,-28.37,;18.6,-29.52,;17.2,-28.89,;15.87,-29.67,;14.54,-28.91,;13.21,-29.69,;11.86,-28.92,;10.54,-29.7,;10.55,-31.23,;9.22,-32,;7.88,-31.24,;6.55,-32.01,;6.56,-33.56,;5.22,-34.34,;3.88,-33.57,;3.89,-32.02,;5.21,-31.25,;2.55,-31.25,;2.55,-29.71,;1.21,-32.02,;11.88,-32,;11.88,-33.54,;13.21,-31.23,;18.58,-31.06,;17.23,-31.8,;15.91,-31,;17.2,-33.34,;18.52,-34.13,;19.87,-33.38,;19.89,-31.84,;21.24,-31.09,)| Show InChI InChI=1S/C27H22Cl3N3O3/c1-16(2)33-24(26(31-32-33)25-21(28)7-4-8-22(25)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	145	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50041476 (CHEMBL3357421) Show SMILES CC(C)c1nnn(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(39.02,-25.41,;38.71,-26.92,;37.25,-27.41,;39.86,-27.94,;41.37,-27.61,;42.14,-28.94,;41.12,-30.09,;39.72,-29.47,;38.39,-30.25,;37.05,-29.48,;35.72,-30.26,;34.38,-29.49,;33.05,-30.27,;33.06,-31.8,;31.73,-32.58,;30.4,-31.81,;29.07,-32.59,;29.07,-34.14,;27.73,-34.91,;26.4,-34.14,;26.4,-32.6,;27.73,-31.82,;25.06,-31.83,;25.06,-30.29,;23.73,-32.6,;34.4,-32.57,;34.4,-34.11,;35.73,-31.8,;41.09,-31.63,;39.74,-32.37,;38.42,-31.58,;39.72,-33.91,;41.04,-34.71,;42.39,-33.95,;42.41,-32.41,;43.75,-31.66,)| Show InChI InChI=1S/C27H22Cl3N3O3/c1-16(2)25-24(33(32-31-25)26-21(28)7-4-8-22(26)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)/b10-9+	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	n/a	n/a	35	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50041472 (CHEMBL3357415) Show SMILES CC(C)c1oc(=O)n(Cc2c(Cl)cccc2Cl)c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C29H24Cl3NO5/c1-17(2)27-26(33(29(36)38-27)15-22-23(30)7-4-8-24(22)31)16-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	54	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...				Bioorg Med Chem Lett 25: 280-4 (2014) Article DOI: 10.1016/j.bmcl.2014.11.050 BindingDB Entry DOI: 10.7270/Q2BV7J86
					More data for this Ligand-Target Pair