BindingDB logo
myBDB logout

BDBM321304 US10179791, Compound 77

SMILES: OC(=O)CCN1CCC2(COc3cc(OCc4c(Cl)cccc4OC(F)(F)F)ccc23)CC1

InChI Key: InChIKey=RGAGCZDCRLIULM-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 321304   
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 5


(Homo sapiens (human))
BDBM321304
PNG
(US10179791, Compound 77)
Show SMILES OC(=O)CCN1CCC2(COc3cc(OCc4c(Cl)cccc4OC(F)(F)F)ccc23)CC1
Show InChI InChI=1S/C23H23ClF3NO5/c24-18-2-1-3-19(33-23(25,26)27)16(18)13-31-15-4-5-17-20(12-15)32-14-22(17)7-10-28(11-8-22)9-6-21(29)30/h1-5,12H,6-11,13-14H2,(H,29,30)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 25.1n/an/an/an/a



AbbVie B.V.; AbbVie, Inc.

US Patent


Assay Description
The CHO-human-S1P5-Aeqorin assay was bought from Euroscreen, Brussels (Euroscreen, Technical dossier, Human Lysophospholid S1P5 (Edg8) receptor, DNA ...


US Patent US10179791 (2019)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM321304
PNG
(US10179791, Compound 77)
Show SMILES OC(=O)CCN1CCC2(COc3cc(OCc4c(Cl)cccc4OC(F)(F)F)ccc23)CC1
Show InChI InChI=1S/C23H23ClF3NO5/c24-18-2-1-3-19(33-23(25,26)27)16(18)13-31-15-4-5-17-20(12-15)32-14-22(17)7-10-28(11-8-22)9-6-21(29)30/h1-5,12H,6-11,13-14H2,(H,29,30)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a<1.00E+4n/an/an/an/a



AbbVie B.V.; AbbVie, Inc.

US Patent


Assay Description
The CHO-human-S1P3-Aeqorin assay (CHO/Gα16/AEQ/h-S1P3) was established at Solvay Pharmaceuticals. The plasmid DNA coding for the S1P3 receptor (...


US Patent US10179791 (2019)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM321304
PNG
(US10179791, Compound 77)
Show SMILES OC(=O)CCN1CCC2(COc3cc(OCc4c(Cl)cccc4OC(F)(F)F)ccc23)CC1
Show InChI InChI=1S/C23H23ClF3NO5/c24-18-2-1-3-19(33-23(25,26)27)16(18)13-31-15-4-5-17-20(12-15)32-14-22(17)7-10-28(11-8-22)9-6-21(29)30/h1-5,12H,6-11,13-14H2,(H,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 6.31E+3n/an/an/an/a



AbbVie B.V.; AbbVie, Inc.

US Patent


Assay Description
The CHO-K1-human-S1P1-Aeqorin assay was bought from Euroscreen Fast, Brussels (Euroscreen, Technical dossier, Human S1P1 (Edg1) receptor, DNA clone a...


US Patent US10179791 (2019)

More data for this
Ligand-Target Pair