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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 = 'BDBM50080563'   
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))
BDBM50080563
PNG
(CHEMBL3422425 | US9617250, Example 6)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(CCC(C)C)c1 |r|
Show InChI InChI=1S/C26H34N4O5/c1-5-18-11-20(10-17(4)24(18)34-15-22(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-21(12-19)7-6-16(2)3/h8-12,16,22,31-32H,5-7,13-15H2,1-4H3,(H,28,33)/t22-/m0/s1
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PC sid
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US Patent
n/an/an/an/a 5.10n/an/an/an/a



ACTELION PHARMACEUTICALS LTD.

US Patent


Assay Description
GTPγS binding assays are performed in 96 well microtiter plates (Nunc, 442587) in a final volume of 200 μl, using membrane preparations of ...


US Patent US9617250 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QKR
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50080563
PNG
(CHEMBL3422425 | US9617250, Example 6)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(CCC(C)C)c1 |r|
Show InChI InChI=1S/C26H34N4O5/c1-5-18-11-20(10-17(4)24(18)34-15-22(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-21(12-19)7-6-16(2)3/h8-12,16,22,31-32H,5-7,13-15H2,1-4H3,(H,28,33)/t22-/m0/s1
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antibodypedia
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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 5.10n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...


ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair