Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1' and Ligand = 'BDBM50313316'   

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))	BDBM50313316 (6-(cyclopentylamino)-N-(4-hydroxyphenyl)pyrimidine...) Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCC3)ncn2)cc1 Show InChI InChI=1S/C16H18N4O2/c21-13-7-5-12(6-8-13)20-16(22)14-9-15(18-10-17-14)19-11-3-1-2-4-11/h5-11,21H,1-4H2,(H,20,22)(H,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	2.13E+3	-30.1	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))	BDBM50313316 (6-(cyclopentylamino)-N-(4-hydroxyphenyl)pyrimidine...) Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCC3)ncn2)cc1 Show InChI InChI=1S/C16H18N4O2/c21-13-7-5-12(6-8-13)20-16(22)14-9-15(18-10-17-14)19-11-3-1-2-4-11/h5-11,21H,1-4H2,(H,20,22)(H,17,18,19)	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	1.67E+4	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))	BDBM50313316 (6-(cyclopentylamino)-N-(4-hydroxyphenyl)pyrimidine...) Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCC3)ncn2)cc1 Show InChI InChI=1S/C16H18N4O2/c21-13-7-5-12(6-8-13)20-16(22)14-9-15(18-10-17-14)19-11-3-1-2-4-11/h5-11,21H,1-4H2,(H,20,22)(H,17,18,19)	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	1.67E+4	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