Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50030623   

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
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50299277 (2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...) Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50032675 (4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...) Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50299279 (4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...) Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50299278 (3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...) Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	161	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50299277 (2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...) Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)	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	43	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50032675 (4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...) Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	52	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50299279 (4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...) Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50299278 (3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...) Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)	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	420	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...				J Med Chem 52: 5950-66 (2009) Article DOI: 10.1021/jm900496b BindingDB Entry DOI: 10.7270/Q2Q81D41
					More data for this Ligand-Target Pair