BDBM50149563 CHEMBL3770368

SMILES: CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CC(O)=O)Cc2c1C

InChI Key: InChIKey=ITNYJHLNNJEBJC-UHFFFAOYSA-N

Data: 2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50149563   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human))	BDBM50149563 (CHEMBL3770368) Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CC(O)=O)Cc2c1C Show InChI InChI=1S/C21H22N6O3S/c1-12(2)30-18-5-4-14(8-15(18)9-22)20-23-24-21(31-20)27-13(3)16-10-26(11-19(28)29)7-6-17(16)25-27/h4-5,8,12H,6-7,10-11H2,1-3H3,(H,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	<3.16E+4	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay				J Med Chem 59: 1003-20 (2016) BindingDB Entry DOI: 10.7270/Q2KP842C
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50149563 (CHEMBL3770368) Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CC(O)=O)Cc2c1C Show InChI InChI=1S/C21H22N6O3S/c1-12(2)30-18-5-4-14(8-15(18)9-22)20-23-24-21(31-20)27-13(3)16-10-26(11-19(28)29)7-6-17(16)25-27/h4-5,8,12H,6-7,10-11H2,1-3H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay				J Med Chem 59: 1003-20 (2016) BindingDB Entry DOI: 10.7270/Q2KP842C
					More data for this Ligand-Target Pair