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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 508.9
BDBM393580

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
C-C chemokine receptor type 9


(Homo sapiens (Human))
BDBM393580
PNG
(US9969687, Compound 256)
Show SMILES Cc1cnc(C#N)c(c1)N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C25H21ClN4O4S/c1-14-11-20(19(12-27)28-13-14)30-23(31)21-17(26)9-10-18(22(21)24(30)32)29-35(33,34)16-7-5-15(6-8-16)25(2,3)4/h5-11,13,29H,1-4H3
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
18n/an/an/an/an/an/an/an/a



Norgine Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition of CCL25-induced increase in intracellular calcium level preincubate...


J Med Chem 59: 3098-111 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01840
BindingDB Entry DOI: 10.7270/Q28918WJ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 9


(Homo sapiens (Human))
BDBM393580
PNG
(US9969687, Compound 256)
Show SMILES Cc1cnc(C#N)c(c1)N1C(=O)c2c(C1=O)c(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)ccc2Cl
Show InChI InChI=1S/C25H21ClN4O4S/c1-14-11-20(19(12-27)28-13-14)30-23(31)21-17(26)9-10-18(22(21)24(30)32)29-35(33,34)16-7-5-15(6-8-16)25(2,3)4/h5-11,13,29H,1-4H3
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
18n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
A calcium flux assay was used to determine the ability of the compounds to interfere with the binding between CCR9 and its chemokine ligand (TECK) in...


J Med Chem 52: 2652-5 (2009)


BindingDB Entry DOI: 10.7270/Q28W3GNH
More data for this
Ligand-Target Pair