Compile Data Set for Download or QSAR

Found 142 hits with Last Name = 'lobera' and Initial = 'm'   

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
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM23165 (CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...) Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r| Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM22209 (1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...) Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1 Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM23165 (CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...) Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r| Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50112600 (CHEMBL3609392) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2C(F)(F)F)cc1 Show InChI InChI=1S/C23H19ClF3NO3S/c1-2-32(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM22203 (1,2,4-oxadiazole based compound, 13 | 1-({4-[3-(4-...) Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(n1)-c1ccc(CN2CC(C2)C(O)=O)cc1 Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-16(9-11-19)20-24-21(29-25-20)17-6-4-15(5-7-17)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50445895 (CHEMBL3105674) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2)-c2ccccc2)cc1 Show InChI InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50158345 (5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...) Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287460 (CHEMBL4171547) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C)-c2ccccc2)cc1 Show InChI InChI=1S/C27H24N2O4S2/c1-3-35(32,33)21-15-13-19(14-16-21)17-23(30)28-27-29-24(20-10-5-4-6-11-20)26(34-27)25(31)22-12-8-7-9-18(22)2/h4-16H,3,17H2,1-2H3,(H,28,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM22203 (1,2,4-oxadiazole based compound, 13 | 1-({4-[3-(4-...) Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(n1)-c1ccc(CN2CC(C2)C(O)=O)cc1 Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-16(9-11-19)20-24-21(29-25-20)17-6-4-15(5-7-17)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM22201 (1,3,4-oxadiazole based compound, 9 | 1-({4-[5-(4-t...) Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(o1)-c1ccc(CN2CC(C2)C(O)=O)cc1 Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM22209 (1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...) Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1 Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50112600 (CHEMBL3609392) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2C(F)(F)F)cc1 Show InChI InChI=1S/C23H19ClF3NO3S/c1-2-32(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287460 (CHEMBL4171547) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C)-c2ccccc2)cc1 Show InChI InChI=1S/C27H24N2O4S2/c1-3-35(32,33)21-15-13-19(14-16-21)17-23(30)28-27-29-24(20-10-5-4-6-11-20)26(34-27)25(31)22-12-8-7-9-18(22)2/h4-16H,3,17H2,1-2H3,(H,28,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50287483 (CHEMBL4173830) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(CC3CCN(CC3)C(=O)C(C)(C)C)cc2C(F)(F)F)cc1 Show InChI InChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in mouse CD positive T cells assessed as inhibition of Th17 cell differentiation by measuring 1L-17 release aft...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287483 (CHEMBL4173830) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(CC3CCN(CC3)C(=O)C(C)(C)C)cc2C(F)(F)F)cc1 Show InChI InChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287463 (CHEMBL4163226) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C24H19F3N2O3S/c1-2-33(31,32)20-9-6-16(7-10-20)13-23(30)29-19-8-11-21(22(14-19)24(25,26)27)18-5-3-4-17(12-18)15-28/h3-12,14H,2,13H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287470 (CHEMBL4172665) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C23H20F3NO3S/c1-2-31(29,30)19-11-8-16(9-12-19)14-22(28)27-18-10-13-20(17-6-4-3-5-7-17)21(15-18)23(24,25)26/h3-13,15H,2,14H2,1H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287483 (CHEMBL4173830) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccc(CC3CCN(CC3)C(=O)C(C)(C)C)cc2C(F)(F)F)cc1 Show InChI InChI=1S/C34H38ClF3N2O4S/c1-5-45(43,44)26-10-6-22(7-11-26)20-31(41)39-25-9-13-28(30(35)21-25)27-12-8-24(19-29(27)34(36,37)38)18-23-14-16-40(17-15-23)32(42)33(2,3)4/h6-13,19,21,23H,5,14-18,20H2,1-4H3,(H,39,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287470 (CHEMBL4172665) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C23H20F3NO3S/c1-2-31(29,30)19-11-8-16(9-12-19)14-22(28)27-18-10-13-20(17-6-4-3-5-7-17)21(15-18)23(24,25)26/h3-13,15H,2,14H2,1H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50158345 (5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...) Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50445895 (CHEMBL3105674) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2)-c2ccccc2)cc1 Show InChI InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287466 (CHEMBL4163533) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(=O)C(C)(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C35H38F3N3O4S/c1-5-46(44,45)29-11-6-23(7-12-29)19-32(42)40-28-10-13-30(31(21-28)35(36,37)38)26-9-8-25(27(20-26)22-39)18-24-14-16-41(17-15-24)33(43)34(2,3)4/h6-13,20-21,24H,5,14-19H2,1-4H3,(H,40,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287467 (CHEMBL4159083) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(C)=O)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C32H32F3N3O4S/c1-3-43(41,42)28-9-4-22(5-10-28)17-31(40)37-27-8-11-29(30(19-27)32(33,34)35)25-7-6-24(26(18-25)20-36)16-23-12-14-38(15-13-23)21(2)39/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,37,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287469 (CHEMBL4166984) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCCCC4)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C31H31F3N2O3S/c1-2-40(38,39)27-13-8-22(9-14-27)17-30(37)36-26-12-15-28(29(19-26)31(32,33)34)24-11-10-23(25(18-24)20-35)16-21-6-4-3-5-7-21/h8-15,18-19,21H,2-7,16-17H2,1H3,(H,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287464 (CHEMBL4164766) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)C)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3NO3S/c1-4-28(26,27)16-8-5-14(6-9-16)11-19(25)24-15-7-10-17(13(2)3)18(12-15)20(21,22)23/h5-10,12-13H,4,11H2,1-3H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bi...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287466 (CHEMBL4163533) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(=O)C(C)(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C35H38F3N3O4S/c1-5-46(44,45)29-11-6-23(7-12-29)19-32(42)40-28-10-13-30(31(21-28)35(36,37)38)26-9-8-25(27(20-26)22-39)18-24-14-16-41(17-15-24)33(43)34(2,3)4/h6-13,20-21,24H,5,14-19H2,1-4H3,(H,40,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM22201 (1,3,4-oxadiazole based compound, 9 | 1-({4-[5-(4-t...) Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(o1)-c1ccc(CN2CC(C2)C(O)=O)cc1 Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287467 (CHEMBL4159083) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(CC4)C(C)=O)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C32H32F3N3O4S/c1-3-43(41,42)28-9-4-22(5-10-28)17-31(40)37-27-8-11-29(30(19-27)32(33,34)35)25-7-6-24(26(18-25)20-36)16-23-12-14-38(15-13-23)21(2)39/h4-11,18-19,23H,3,12-17H2,1-2H3,(H,37,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287464 (CHEMBL4164766) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)C)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3NO3S/c1-4-28(26,27)16-8-5-14(6-9-16)11-19(25)24-15-7-10-17(13(2)3)18(12-15)20(21,22)23/h5-10,12-13H,4,11H2,1-3H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50112600 (CHEMBL3609392) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(c(Cl)c2)-c2ccccc2C(F)(F)F)cc1 Show InChI InChI=1S/C23H19ClF3NO3S/c1-2-32(30,31)17-10-7-15(8-11-17)13-22(29)28-16-9-12-19(21(24)14-16)18-5-3-4-6-20(18)23(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in mouse CD positive T cells assessed as inhibition of Th17 cell differentiation by measuring 1L-17 release aft...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287468 (CHEMBL4160934) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C(C)C)-c2ccccc2)cc1 Show InChI InChI=1S/C29H28N2O4S2/c1-4-37(34,35)22-16-14-20(15-17-22)18-25(32)30-29-31-26(21-10-6-5-7-11-21)28(36-29)27(33)24-13-9-8-12-23(24)19(2)3/h5-17,19H,4,18H2,1-3H3,(H,30,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287463 (CHEMBL4163226) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C24H19F3N2O3S/c1-2-33(31,32)20-9-6-16(7-10-20)13-23(30)29-19-8-11-21(22(14-19)24(25,26)27)18-5-3-4-17(12-18)15-28/h3-12,14H,2,13H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Antagonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bipheny...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50336946 (1-((4-(5-(2-Fluorobenzyl)benzo[d]thiazol-2-yl)-3-f...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1 Show InChI InChI=1S/C25H20F2N2O2S/c26-20-4-2-1-3-17(20)9-15-6-8-23-22(11-15)28-24(32-23)19-7-5-16(10-21(19)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
TBA Curated by ChEMBL					Assay Description Inhibition of human ERG by electrophysiology assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287469 (CHEMBL4166984) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCCCC4)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C31H31F3N2O3S/c1-2-40(38,39)27-13-8-22(9-14-27)17-30(37)36-26-12-15-28(29(19-26)31(32,33)34)24-11-10-23(25(18-24)20-35)16-21-6-4-3-5-7-21/h8-15,18-19,21H,2-7,16-17H2,1H3,(H,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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
Fudan University Curated by ChEMBL					Assay Description Antagonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bipheny...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50335462 (1-(4-(5-benzylbenzofuran-2-yl)-3-fluorobenzyl)azet...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1 Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)	PDB MMDB 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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human ERG by patch-clamp method				ACS Med Chem Lett 2: 97-101 (2011) Article DOI: 10.1021/ml100227q BindingDB Entry DOI: 10.7270/Q2WM1DP6
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287462 (CHEMBL4169276) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2C2CCCC2)-c2ccccc2)cc1 Show InChI InChI=1S/C31H30N2O4S2/c1-2-39(36,37)24-18-16-21(17-19-24)20-27(34)32-31-33-28(23-12-4-3-5-13-23)30(38-31)29(35)26-15-9-8-14-25(26)22-10-6-7-11-22/h3-5,8-9,12-19,22H,2,6-7,10-11,20H2,1H3,(H,32,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287461 (CHEMBL4171142) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	<2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50287465 (CHEMBL4161349) Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2CC(C)C)-c2ccccc2)cc1 Show InChI InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...				ACS Med Chem Lett 9: 120-124 (2018) Article DOI: 10.1021/acsmedchemlett.7b00476 BindingDB Entry DOI: 10.7270/Q2Q81GM4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336938 (1-((4-(5-(4-Chlorobenzyl)benzo[d]thiazol-2-yl)-3-f...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccc(Cl)cc5)ccc4s3)c(F)c2)C1 Show InChI InChI=1S/C25H20ClFN2O2S/c26-19-5-1-15(2-6-19)9-16-4-8-23-22(11-16)28-24(32-23)20-7-3-17(10-21(20)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31)	PDB NCI pathway 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	>2.50E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336939 (1-((4-(5-(2,6-Difluorobenzyl)benzo[d]thiazol-2-yl)...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4cc(Cc5c(F)cccc5F)ccc4s3)c(F)c2)C1 Show InChI InChI=1S/C25H19F3N2O2S/c26-19-2-1-3-20(27)18(19)8-14-5-7-23-22(10-14)29-24(33-23)17-6-4-15(9-21(17)28)11-30-12-16(13-30)25(31)32/h1-7,9-10,16H,8,11-13H2,(H,31,32)	PDB NCI pathway 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	>2.50E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336940 (1-(4-(6-Benzylimidazo[1,2-a]pyridin-2-yl)-3-fluoro...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3cn4cc(Cc5ccccc5)ccc4n3)c(F)c2)C1 Show InChI InChI=1S/C25H22FN3O2/c26-22-11-19(12-28-14-20(15-28)25(30)31)6-8-21(22)23-16-29-13-18(7-9-24(29)27-23)10-17-4-2-1-3-5-17/h1-9,11,13,16,20H,10,12,14-15H2,(H,30,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336941 (1-(4-(6-Benzyl-1H-benzo[d]imidazol-2-yl)-3-fluorob...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4[nH]3)c(F)c2)C1 Show InChI InChI=1S/C25H22FN3O2/c26-21-11-18(13-29-14-19(15-29)25(30)31)6-8-20(21)24-27-22-9-7-17(12-23(22)28-24)10-16-4-2-1-3-5-16/h1-9,11-12,19H,10,13-15H2,(H,27,28)(H,30,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336942 (1-(3-Fluoro-4-(5-(3-methylbenzyl)benzo[d]thiazol-2...) Show SMILES Cc1cccc(Cc2ccc3sc(nc3c2)-c2ccc(CN3CC(C3)C(O)=O)cc2F)c1 Show InChI InChI=1S/C26H23FN2O2S/c1-16-3-2-4-17(9-16)10-18-6-8-24-23(12-18)28-25(32-24)21-7-5-19(11-22(21)27)13-29-14-20(15-29)26(30)31/h2-9,11-12,20H,10,13-15H2,1H3,(H,30,31)	PDB NCI pathway 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	>2.50E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336943 (1-(4-(7-Benzylimidazo[1,2-a]pyridin-2-yl)-3-fluoro...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3cn4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1 Show InChI InChI=1S/C25H22FN3O2/c26-22-11-19(13-28-14-20(15-28)25(30)31)6-7-21(22)23-16-29-9-8-18(12-24(29)27-23)10-17-4-2-1-3-5-17/h1-9,11-12,16,20H,10,13-15H2,(H,30,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	6.09E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336944 (1-((4-(5-(2-Chlorobenzyl)benzo[d]thiazol-2-yl)-3-f...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5Cl)ccc4s3)c(F)c2)C1 Show InChI InChI=1S/C25H20ClFN2O2S/c26-20-4-2-1-3-17(20)9-15-6-8-23-22(11-15)28-24(32-23)19-7-5-16(10-21(19)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31)	PDB NCI pathway 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	4.88E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336945 (1-((4-(5-(3-Chlorobenzyl)benzo[d]thiazol-2-yl)-3-f...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4cc(Cc5cccc(Cl)c5)ccc4s3)c(F)c2)C1 Show InChI InChI=1S/C25H20ClFN2O2S/c26-19-3-1-2-15(9-19)8-16-5-7-23-22(11-16)28-24(32-23)20-6-4-17(10-21(20)27)12-29-13-18(14-29)25(30)31/h1-7,9-11,18H,8,12-14H2,(H,30,31)	PDB NCI pathway 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	3.88E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336946 (1-((4-(5-(2-Fluorobenzyl)benzo[d]thiazol-2-yl)-3-f...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1 Show InChI InChI=1S/C25H20F2N2O2S/c26-20-4-2-1-3-17(20)9-15-6-8-23-22(11-15)28-24(32-23)19-7-5-16(10-21(19)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31)	PDB NCI pathway 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	3.47E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50335508 (1-(4-(6-benzylbenzo[d]thiazol-2-yl)-3-fluorobenzyl...) Show SMILES OC(=O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)cc4s3)c(F)c2)C1 Show InChI InChI=1S/C25H21FN2O2S/c26-21-11-18(13-28-14-19(15-28)25(29)30)6-8-20(21)24-27-22-9-7-17(12-23(22)31-24)10-16-4-2-1-3-5-16/h1-9,11-12,19H,10,13-15H2,(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.47E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336947 (1-(4-(6-Benzyl-2H-indazol-2-yl)-3-fluorobenzyl)aze...) Show SMILES OC(=O)C1CN(Cc2ccc(c(F)c2)-n2cc3ccc(Cc4ccccc4)cc3n2)C1 Show InChI InChI=1S/C25H22FN3O2/c26-22-11-19(13-28-14-21(15-28)25(30)31)7-9-24(22)29-16-20-8-6-18(12-23(20)27-29)10-17-4-2-1-3-5-17/h1-9,11-12,16,21H,10,13-15H2,(H,30,31)	PDB NCI pathway 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	2.71E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50336948 (1-(3-Fluoro-4-(5-(2-methylbenzyl)benzo[d]thiazol-2...) Show SMILES Cc1ccccc1Cc1ccc2sc(nc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1F Show InChI InChI=1S/C26H23FN2O2S/c1-16-4-2-3-5-19(16)10-17-7-9-24-23(12-17)28-25(32-24)21-8-6-18(11-22(21)27)13-29-14-20(15-29)26(30)31/h2-9,11-12,20H,10,13-15H2,1H3,(H,30,31)	PDB NCI pathway 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	2.44E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay				ACS Med Chem Lett 2: 102-106 (2011) Article DOI: 10.1021/ml100228m BindingDB Entry DOI: 10.7270/Q2T72HR9
					More data for this Ligand-Target Pair

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