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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1' and Ligand = 'BDBM50361891'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 35n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalisation after 1 hr by microscopic analysis


ACS Med Chem Lett 2: 752-757 (2011)


Article DOI: 10.1021/ml2001399
BindingDB Entry DOI: 10.7270/Q21837G0
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50361891
PNG
(CHEMBL1938952)
Show SMILES COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 35n/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Ho...


Bioorg Med Chem Lett 22: 527-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.085
BindingDB Entry DOI: 10.7270/Q2PG1S67
More data for this
Ligand-Target Pair