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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 315.7
BDBM50506125

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

Found 6 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 2


(Homo sapiens (Human))
BDBM50506125
PNG
(CHEMBL4517518)
Show SMILES Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
Show InChI InChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method


J Med Chem 62: 11035-11053 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00742
BindingDB Entry DOI: 10.7270/Q2QR51DD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50506125
PNG
(CHEMBL4517518)
Show SMILES Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
Show InChI InChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method


J Med Chem 62: 11035-11053 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00742
BindingDB Entry DOI: 10.7270/Q2QR51DD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50506125
PNG
(CHEMBL4517518)
Show SMILES Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
Show InChI InChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Antagonist activity at human TEV cleavage site-linked CCR2b expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibiti...


J Med Chem 62: 11035-11053 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00742
BindingDB Entry DOI: 10.7270/Q2QR51DD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50506125
PNG
(CHEMBL4517518)
Show SMILES Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
Show InChI InChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2b in human THP1 cells assessed as inhibition of human MCP1 induced calcium flux by fluo-4 dye based fluorescence assay


J Med Chem 62: 11035-11053 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00742
BindingDB Entry DOI: 10.7270/Q2QR51DD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50506125
PNG
(CHEMBL4517518)
Show SMILES Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
Show InChI InChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 575n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Antagonist activity at human TEV cleavage site-linked CCR5 expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibitio...


J Med Chem 62: 11035-11053 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00742
BindingDB Entry DOI: 10.7270/Q2QR51DD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50506125
PNG
(CHEMBL4517518)
Show SMILES Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
Show InChI InChI=1S/C15H14ClN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 575n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Antagonist activity at human TEV cleavage site-linked CCR5 expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibitio...


J Med Chem 62: 11035-11053 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00742
BindingDB Entry DOI: 10.7270/Q2QR51DD
More data for this
Ligand-Target Pair