new BindingDB logo
myBDB logout

BDBM50165416 CHEMBL3797568

SMILES: CCN(CC)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CO)c(CC)c1

InChI Key: InChIKey=KXHDHHHGSGLWNT-ANBDAQEENA-N

Data: 1 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 1 hit for monomerid = 50165416   
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 1


(Homo sapiens (Human))
BDBM50165416
PNG
(CHEMBL3797568)
Show SMILES CCN(CC)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CO)c(CC)c1 |r|
Show InChI InChI=1/C25H34N4O4/c1-6-18-11-19(9-16(4)23(18)32-15-22(31)14-30)24-27-25(33-28-24)20-10-17(5)26-21(12-20)13-29(7-2)8-3/h9-12,22,30-31H,6-8,13-15H2,1-5H3/t22-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 110n/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [...


Eur J Med Chem 116: 222-238 (2016)


BindingDB Entry DOI: 10.7270/Q2ST7RRN
More data for this
Ligand-Target Pair