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BDBM50398334 CHEMBL2178578

SMILES: CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1

InChI Key: InChIKey=JRWROCIMSDXGOZ-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 50398334   
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 9


(Homo sapiens)
BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 10n/an/an/an/an/an/a



Cubist Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 9


(Homo sapiens)
BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
PDB

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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 539n/an/an/an/an/an/a



Cubist Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor (unknown origin) by serum chemotaxis assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 9


(Homo sapiens)
BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
PDB

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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Binding affinity to CCR9


J Med Chem 55: 9363-92 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 9


(Homo sapiens)
BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
PDB

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KEGG

UniProtKB/SwissProt

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AffyNet 
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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 5n/an/an/an/an/an/a



Cubist Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agon...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 9


(Homo sapiens)
BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
PDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 2.80n/an/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 assessed as inhibition of CCL25-induced chemotaxis by cell based assay


J Med Chem 55: 9363-92 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 9


(Homo sapiens)
BDBM50398334
PNG
(CHEMBL2178578)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Show InChI InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 11n/an/an/an/an/an/a



Cubist Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)