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Target
Sequence
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Ki
IC50
Kd
EC50
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ΔH°
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 464.4
BDBM50557870
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
7
hits in this display
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
C-C chemokine receptor type 2
(Homo sapiens (Human))
BDBM50557870
(CHEMBL4760098)
Show SMILES
CN[C@@H]1CC[C@@H]([C@@H](C1)NC(C)=O)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.70
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Antagonist activity at CCR2 in human THP1 cells assessed as reduction in MCP1-induced chemotaxis measured after 30 mins by calcein-AM dye based fluor...
Citation and Details
Article DOI:
10.1021/acsmedchemlett.1c00082
BindingDB Entry DOI:
10.7270/Q24J0JS9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2
(Homo sapiens (Human))
BDBM50557870
(CHEMBL4760098)
Show SMILES
CN[C@@H]1CC[C@@H]([C@@H](C1)NC(C)=O)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.60
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Citation and Details
Article DOI:
10.1021/acsmedchemlett.1c00082
BindingDB Entry DOI:
10.7270/Q24J0JS9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5
(Homo sapiens (Human))
BDBM50557870
(CHEMBL4760098)
Show SMILES
CN[C@@H]1CC[C@@H]([C@@H](C1)NC(C)=O)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.63E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Citation and Details
Article DOI:
10.1021/acsmedchemlett.1c00082
BindingDB Entry DOI:
10.7270/Q24J0JS9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50557870
(CHEMBL4760098)
Show SMILES
CN[C@@H]1CC[C@@H]([C@@H](C1)NC(C)=O)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>4.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP2C9 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.1c00082
BindingDB Entry DOI:
10.7270/Q24J0JS9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6
(Homo sapiens (Human))
BDBM50557870
(CHEMBL4760098)
Show SMILES
CN[C@@H]1CC[C@@H]([C@@H](C1)NC(C)=O)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>4.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP2D6 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.1c00082
BindingDB Entry DOI:
10.7270/Q24J0JS9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19
(Homo sapiens (Human))
BDBM50557870
(CHEMBL4760098)
Show SMILES
CN[C@@H]1CC[C@@H]([C@@H](C1)NC(C)=O)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>4.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP2C19 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.1c00082
BindingDB Entry DOI:
10.7270/Q24J0JS9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50557870
(CHEMBL4760098)
Show SMILES
CN[C@@H]1CC[C@@H]([C@@H](C1)NC(C)=O)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>4.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP3A4 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.1c00082
BindingDB Entry DOI:
10.7270/Q24J0JS9
More data for this
Ligand-Target Pair