Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50034323   

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	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at human S1P1 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine 1-phosphate receptor 4 (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	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at human S1P4 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 2 (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	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at human S1P2 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					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	23	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at human S1P3 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50360522 (CHEMBL1935662) Show SMILES NC(=O)C1(CCc2ccc(OCc3ccccc3Cl)cc2)COC(=O)N1 Show InChI InChI=1S/C19H19ClN2O4/c20-16-4-2-1-3-14(16)11-25-15-7-5-13(6-8-15)9-10-19(17(21)23)12-26-18(24)22-19/h1-8H,9-12H2,(H2,21,23)(H,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50360521 (CHEMBL1935666) Show SMILES CC(C)(C)c1ccc(COc2ccc(CCC3(COC(=O)N3)C(N)=O)cc2)cc1 Show InChI InChI=1S/C23H28N2O4/c1-22(2,3)18-8-4-17(5-9-18)14-28-19-10-6-16(7-11-19)12-13-23(20(24)26)15-29-21(27)25-23/h4-11H,12-15H2,1-3H3,(H2,24,26)(H,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.72E+3	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50360520 (CHEMBL1935665) Show SMILES NC(=O)C1(CCc2ccc(OCCCc3ccccc3)cc2)COC(=O)N1 Show InChI InChI=1S/C21H24N2O4/c22-19(24)21(15-27-20(25)23-21)13-12-17-8-10-18(11-9-17)26-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H2,22,24)(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.63E+3	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50360519 (CHEMBL1935664) Show SMILES NC(=O)C1(CCc2ccc(OCc3ccc(Cl)cc3)cc2)COC(=O)N1 Show InChI InChI=1S/C19H19ClN2O4/c20-15-5-1-14(2-6-15)11-25-16-7-3-13(4-8-16)9-10-19(17(21)23)12-26-18(24)22-19/h1-8H,9-12H2,(H2,21,23)(H,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50158336 (2-(4-octylphenethyl)-2-aminopropane-1,3-diol | 2-A...) Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 Show InChI InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50360518 (CHEMBL1935663) Show SMILES CCCCCCCCOc1ccc(CCC2(COC(=O)N2)C(N)=O)cc1 Show InChI InChI=1S/C20H30N2O4/c1-2-3-4-5-6-7-14-25-17-10-8-16(9-11-17)12-13-20(18(21)23)15-26-19(24)22-20/h8-11H,2-7,12-15H2,1H3,(H2,21,23)(H,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.84E+3	n/a	n/a	n/a	n/a
Institute of Pharmacology& Toxicology Curated by ChEMBL					Assay Description Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins				Bioorg Med Chem Lett 22: 553-7 (2011) Article DOI: 10.1016/j.bmcl.2011.10.088 BindingDB Entry DOI: 10.7270/Q2154HGN
					More data for this Ligand-Target Pair