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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
Compound Mol. Wt.
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Source Organism
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/
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85%
100%
Seq ID
UniProtKB/Swiss-Prot
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All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
Sent Comments
null
SMILES:
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1
InChI Key:
Find this compound or compounds like it in BindingDB or PDB:
Substructure
Similarity at least:
must be >=0.5
Exact match
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found
9
hits for monomerid = 50555408
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |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
7.40
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |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
100
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2
(Saccharomyces cerevisiae)
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |r|
Show InChI
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
6.60E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Cytochrome P450 1A2
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Cytochrome P450 2C19
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Cytochrome P450 2D6
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |r|
Show InChI
PDB
UniProtKB/SwissProt
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
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50555408
(CHEMBL4792322)
Show SMILES
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |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
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI:
10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
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