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BDBM321307 US10179791, Compound 102

SMILES: CC(CN1CCC2(COc3cc(OCc4c(Cl)cc(Cl)cc4Cl)ccc23)CC1)C(O)=O

InChI Key: InChIKey=IRMUBCBIUZZSIQ-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 321307   
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))
BDBM321307
PNG
(US10179791, Compound 102)
Show SMILES CC(CN1CCC2(COc3cc(OCc4c(Cl)cc(Cl)cc4Cl)ccc23)CC1)C(O)=O
Show InChI InChI=1S/C23H24Cl3NO4/c1-14(22(28)29)11-27-6-4-23(5-7-27)13-31-21-10-16(2-3-18(21)23)30-12-17-19(25)8-15(24)9-20(17)26/h2-3,8-10,14H,4-7,11-13H2,1H3,(H,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 631n/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
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM321307
PNG
(US10179791, Compound 102)
Show SMILES CC(CN1CCC2(COc3cc(OCc4c(Cl)cc(Cl)cc4Cl)ccc23)CC1)C(O)=O
Show InChI InChI=1S/C23H24Cl3NO4/c1-14(22(28)29)11-27-6-4-23(5-7-27)13-31-21-10-16(2-3-18(21)23)30-12-17-19(25)8-15(24)9-20(17)26/h2-3,8-10,14H,4-7,11-13H2,1H3,(H,28,29)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 15.8n/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