BindingDB logo
myBDB logout

BDBM50414969 CHEMBL272022

SMILES: COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(CC3)C(=O)c2cc[n+]([O-])cc2)c1

InChI Key: InChIKey=UEDWHHXUOBFTMS-UHFFFAOYSA-N

Data: 4 IC50

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 4 hits for monomerid = 50414969   
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
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50414969
PNG
(CHEMBL272022)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(CC3)C(=O)c2cc[n+]([O-])cc2)c1
Show InChI InChI=1S/C29H33N3O4/c1-35-26-7-2-3-8-27(26)36-25-6-4-5-23(21-25)22-30-17-11-29(12-18-30)13-19-31(20-14-29)28(33)24-9-15-32(34)16-10-24/h2-10,15-16,21H,11-14,17-20,22H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 33n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at CCR8 receptor


J Med Chem 51: 1162-78 (2008)


Article DOI: 10.1021/jm070543k
BindingDB Entry DOI: 10.7270/Q2C24XMG
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50414969
PNG
(CHEMBL272022)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(CC3)C(=O)c2cc[n+]([O-])cc2)c1
Show InChI InChI=1S/C29H33N3O4/c1-35-26-7-2-3-8-27(26)36-25-6-4-5-23(21-25)22-30-17-11-29(12-18-30)13-19-31(20-14-29)28(33)24-9-15-32(34)16-10-24/h2-10,15-16,21H,11-14,17-20,22H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 32.4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR8


J Med Chem 52: 7706-23 (2009)


Article DOI: 10.1021/jm900713y
BindingDB Entry DOI: 10.7270/Q2TH8NZP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50414969
PNG
(CHEMBL272022)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(CC3)C(=O)c2cc[n+]([O-])cc2)c1
Show InChI InChI=1S/C29H33N3O4/c1-35-26-7-2-3-8-27(26)36-25-6-4-5-23(21-25)22-30-17-11-29(12-18-30)13-19-31(20-14-29)28(33)24-9-15-32(34)16-10-24/h2-10,15-16,21H,11-14,17-20,22H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.57E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology


J Med Chem 52: 7706-23 (2009)


Article DOI: 10.1021/jm900713y
BindingDB Entry DOI: 10.7270/Q2TH8NZP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50414969
PNG
(CHEMBL272022)
Show SMILES COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(CC3)C(=O)c2cc[n+]([O-])cc2)c1
Show InChI InChI=1S/C29H33N3O4/c1-35-26-7-2-3-8-27(26)36-25-6-4-5-23(21-25)22-30-17-11-29(12-18-30)13-19-31(20-14-29)28(33)24-9-15-32(34)16-10-24/h2-10,15-16,21H,11-14,17-20,22H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.51E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method


J Med Chem 52: 7706-23 (2009)


Article DOI: 10.1021/jm900713y
BindingDB Entry DOI: 10.7270/Q2TH8NZP
More data for this
Ligand-Target Pair