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BDBM50149590 CHEMBL3769703

SMILES: CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCC(O)=O)c1C

InChI Key: InChIKey=IHSGRWCPDNBVRB-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 = 50149590   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149590
PNG
(CHEMBL3769703)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCC(O)=O)c1C
Show InChI InChI=1S/C18H19ClN4O3S/c1-10(2)26-15-5-4-12(8-14(15)19)17-21-22-18(27-17)13-9-20-23(11(13)3)7-6-16(24)25/h4-5,8-10H,6-7H2,1-3H3,(H,24,25)
NCI pathway
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KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a<3.16E+4n/an/an/an/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)


Article DOI: 10.1021/acs.jmedchem.5b01512
BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149590
PNG
(CHEMBL3769703)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCC(O)=O)c1C
Show InChI InChI=1S/C18H19ClN4O3S/c1-10(2)26-15-5-4-12(8-14(15)19)17-21-22-18(27-17)13-9-20-23(11(13)3)7-6-16(24)25/h4-5,8-10H,6-7H2,1-3H3,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.51E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01512
BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair