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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Ki
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Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 463.8
BDBM50573801
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
13
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
Dipeptidyl peptidase 1
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
21
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
24
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
57
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114368
BindingDB Entry DOI:
10.7270/Q22R3WRK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
57
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 m...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
7.13E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human CYP3A4
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cathepsin S
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of Cathepsin S (unknown origin) using MCA-Arg-Pro-Lys-Pro-Val-Glu-NVAL-Trp-Arg-Lys-(DNP)-NH2 as substrate pretreated for 60 mins followed ...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Procathepsin L
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC as substrate pretreated for 60 mins followed by substrate addition incubated for 30 mi...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cathepsin B
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of Cathepsin B (unknown origin) using Z-Leu-Arg-AMC as substrate pretreated for 60 mins followed by substrate addition incubated for 30 mi...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cathepsin K
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of Cathepsin K (unknown origin) using MCA-Arg-Pro-Lys-Pro-Val-Glu-NVAL-Trp-Arg-Lys-(DNP)-NH2 as substrate pretreated for 60 mins followed ...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
1.30E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human CYP1A2
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
2.54E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human CYP2D6
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
4.94E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human CYP2C9
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair
Cytochrome P450 2C19
(Homo sapiens (Human))
BDBM50573801
(CHEMBL4859234)
Show SMILES
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nc1
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
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human CYP2C19
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00104
BindingDB Entry DOI:
10.7270/Q2QZ2FS7
More data for this
Ligand-Target Pair