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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: 383.4
BDBM50604140
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
8
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
AP2-associated protein kinase 1
(Mus musculus)
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
Show InChI
PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
0.150
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair
AP2-associated protein kinase 1
(Homo sapiens (Human))
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2
(Homo sapiens (Human))
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
260
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4
(Homo sapiens (Human))
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
Show InChI
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
590
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2
(Homo sapiens (Human))
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
Show InChI
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
900
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2
(Homo sapiens (Human))
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
Show InChI
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.10E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1
(Homo sapiens (Human))
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |r|
Show InChI
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.70E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50604140
(CHEMBL5185000)
Show SMILES
COC(=O)Nc1cc(ccn1)-c1cnc(OC[C@@](C)(N)CC(C)C)c(c1)C#N |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
2.20E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c02132
BindingDB Entry DOI:
10.7270/Q2TH8RSP
More data for this
Ligand-Target Pair