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SMILES: COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(COCC(O)=O)c1

InChI Key: InChIKey=CTSDOUBZHFTVJU-UHFFFAOYSA-N

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 129594   
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))
BDBM129594
PNG
(US8802663, 135 | US8802663, 143)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(COCC(O)=O)c1
Show InChI InChI=1S/C22H26N4O5/c1-29-13-19-18(11-23-26(19)17-8-3-2-4-9-17)22-24-21(25-31-22)16-7-5-6-15(10-16)12-30-14-20(27)28/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3,(H,27,28)
PDB

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PC cid
PC sid
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Similars

US Patent
41.5 -9.36n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM129594
PNG
(US8802663, 135 | US8802663, 143)
Show SMILES COCc1c(cnn1C1CCCCC1)-c1nc(no1)-c1cccc(COCC(O)=O)c1
Show InChI InChI=1S/C22H26N4O5/c1-29-13-19-18(11-23-26(19)17-8-3-2-4-9-17)22-24-21(25-31-22)16-7-5-6-15(10-16)12-30-14-20(27)28/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3,(H,27,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
41.5 -9.35n/an/an/an/an/a7.44



Merck Serono SA

US Patent


Assay Description
Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells wer...


US Patent US8802663 (2014)


BindingDB Entry DOI: 10.7270/Q2ZC81K5
More data for this
Ligand-Target Pair