Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1' and Ligand = 'BDBM50313320'   

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))	BDBM50313320 (6-(cyclohexyl(methyl)amino)-N-(4-hydroxyphenyl)pyr...) Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(O)cc1 Show InChI InChI=1S/C18H22N4O2/c1-22(14-5-3-2-4-6-14)17-11-16(19-12-20-17)18(24)21-13-7-9-15(23)10-8-13/h7-12,14,23H,2-6H2,1H3,(H,21,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	810	-32.3	n/a	n/a	n/a	n/a	n/a	7.4	4
MERCK SERONO SA US Patent					Assay Description Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...				US Patent US9150519 (2015) BindingDB Entry DOI: 10.7270/Q2H993ZK
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50313320 (6-(cyclohexyl(methyl)amino)-N-(4-hydroxyphenyl)pyr...) Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(O)cc1 Show InChI InChI=1S/C18H22N4O2/c1-22(14-5-3-2-4-6-14)17-11-16(19-12-20-17)18(24)21-13-7-9-15(23)10-8-13/h7-12,14,23H,2-6H2,1H3,(H,21,24)	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	700	n/a	n/a	n/a	n/a
Merck Serono SA Curated by ChEMBL					Assay Description Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay				Bioorg Med Chem Lett 20: 1516-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.102 BindingDB Entry DOI: 10.7270/Q2J38SQK
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50313320 (6-(cyclohexyl(methyl)amino)-N-(4-hydroxyphenyl)pyr...) Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(O)cc1 Show InChI InChI=1S/C18H22N4O2/c1-22(14-5-3-2-4-6-14)17-11-16(19-12-20-17)18(24)21-13-7-9-15(23)10-8-13/h7-12,14,23H,2-6H2,1H3,(H,21,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	700	n/a	n/a	7.4	30
MERCK SERONO SA US Patent					Assay Description Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...				US Patent US9150519 (2015) BindingDB Entry DOI: 10.7270/Q2H993ZK
					More data for this Ligand-Target Pair