Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50031573   

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))	BDBM50315550 ((S)-2-amino-3-(4-(3-(biphenyl-4-yl)propanoyl)pheny...) Show SMILES C[C@](N)(COP(O)(O)=O)C(=O)Nc1ccc(cc1)C(=O)CCc1ccc(cc1)-c1ccccc1 |r| Show InChI InChI=1S/C25H27N2O6P/c1-25(26,17-33-34(30,31)32)24(29)27-22-14-12-21(13-15-22)23(28)16-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-8,10-15H,9,16-17,26H2,1H3,(H,27,29)(H2,30,31,32)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	18.3	n/a	n/a	n/a	n/a
Praecis Pharmaceuticals Inc Curated by ChEMBL					Assay Description Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP bindin...				Bioorg Med Chem Lett 20: 2520-4 (2010) Article DOI: 10.1016/j.bmcl.2010.02.098 BindingDB Entry DOI: 10.7270/Q2XS5VJB
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50249240 ((S)-2-amino-3-(4-(2-(biphenyl-4-yl)ethoxy)phenylam...) Show SMILES C[C@](N)(COP(O)(O)=O)C(=O)Nc1ccc(OCCc2ccc(cc2)-c2ccccc2)cc1 |r| Show InChI InChI=1S/C24H27N2O6P/c1-24(25,17-32-33(28,29)30)23(27)26-21-11-13-22(14-12-21)31-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.520	n/a	n/a	n/a	n/a
Praecis Pharmaceuticals Inc Curated by ChEMBL					Assay Description Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP bindin...				Bioorg Med Chem Lett 20: 2520-4 (2010) Article DOI: 10.1016/j.bmcl.2010.02.098 BindingDB Entry DOI: 10.7270/Q2XS5VJB
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50249266 ((R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)phenyl)-...) Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)cc1 |r| Show InChI InChI=1S/C25H26N3O5P/c1-25(26,17-33-34(29,30)31)24-27-15-23(28-24)21-11-13-22(14-12-21)32-16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15H,16-17,26H2,1H3,(H,27,28)(H2,29,30,31)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.20	n/a	n/a	n/a	n/a
Praecis Pharmaceuticals Inc Curated by ChEMBL					Assay Description Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP bindin...				Bioorg Med Chem Lett 20: 2520-4 (2010) Article DOI: 10.1016/j.bmcl.2010.02.098 BindingDB Entry DOI: 10.7270/Q2XS5VJB
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50315561 ((R)-2-amino-2-(4-(4-(2-(biphenyl-4-yl)ethoxy)-3-(t...) Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C27H27F3N3O5P/c1-26(31,17-38-39(34,35)36)25-32-16-23(33-25)21-11-12-24(22(15-21)27(28,29)30)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,15-16H,13-14,17,31H2,1H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	22.4	n/a	n/a	n/a	n/a
Praecis Pharmaceuticals Inc Curated by ChEMBL					Assay Description Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP bindin...				Bioorg Med Chem Lett 20: 2520-4 (2010) Article DOI: 10.1016/j.bmcl.2010.02.098 BindingDB Entry DOI: 10.7270/Q2XS5VJB
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50315562 ((R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)-3-(trif...) Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C26H25F3N3O5P/c1-25(30,16-37-38(33,34)35)24-31-14-22(32-24)20-11-12-23(21(13-20)26(27,28)29)36-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16,30H2,1H3,(H,31,32)(H2,33,34,35)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.62	n/a	n/a	n/a	n/a
Praecis Pharmaceuticals Inc Curated by ChEMBL					Assay Description Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP bindin...				Bioorg Med Chem Lett 20: 2520-4 (2010) Article DOI: 10.1016/j.bmcl.2010.02.098 BindingDB Entry DOI: 10.7270/Q2XS5VJB
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50315559 ((S)-2-amino-3-(4-(2-(biphenyl-4-yl)ethoxy)-3-(trif...) Show SMILES C[C@](N)(COP(O)(O)=O)C(=O)Nc1ccc(OCCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C25H26F3N2O6P/c1-24(29,16-36-37(32,33)34)23(31)30-20-11-12-22(21(15-20)25(26,27)28)35-14-13-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-12,15H,13-14,16,29H2,1H3,(H,30,31)(H2,32,33,34)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.44	n/a	n/a	n/a	n/a
Praecis Pharmaceuticals Inc Curated by ChEMBL					Assay Description Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP bindin...				Bioorg Med Chem Lett 20: 2520-4 (2010) Article DOI: 10.1016/j.bmcl.2010.02.098 BindingDB Entry DOI: 10.7270/Q2XS5VJB
					More data for this Ligand-Target Pair