Home
Info
Download
About us
Email us
Contribute data
Web Services
Beta Site
myBDB
logout
Search and Browse
Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
Compound Mol. Wt.
Chemical Structure
Pathways
Source Organism
Number of Compounds
Monomer List in csv
Het List in SDF
Compound
FDA Drugs
Important Compounds
Chemical Structure
Name
SMILES
Number of Data
/
Targets
Special tools
3D Structure Series
Find My Compound's Targets
Find Compounds for My Targets
Do Virtual Screening
SCOP
Citation
Author
Journal/Citation
Institution
PubMed
PubChem BioAssay
US Patent
Special Data Sets
D3R
Host Guest Systems
Prot-Lig Validation Sets
Other Databases
PDB
85%
100%
Seq ID
UniProtKB/Swiss-Prot
UniProtKB/TrEMBL
PubMed
Download
All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
Sent Comments
null
SMILES:
Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)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
6
hits for monomerid = 50557482
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
Tyrosine-protein kinase JAK1
(Homo sapiens (Human))
BDBM50557482
(CHEMBL4747591)
Show SMILES
Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |r|
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
17
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human JAK1 assessed as phosphorylation level in presence of 1 mM ATP
Citation and Details
Article DOI:
10.1016/j.bmcl.2021.127862
BindingDB Entry DOI:
10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2
(Homo sapiens (Human))
BDBM50557482
(CHEMBL4747591)
Show SMILES
Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |r|
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
77
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human JAK2 assessed as phosphorylation level in presence of 1 mM ATP
Citation and Details
Article DOI:
10.1016/j.bmcl.2021.127862
BindingDB Entry DOI:
10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1
(Homo sapiens (Human))
BDBM50557482
(CHEMBL4747591)
Show SMILES
Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |r|
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
17
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.0c01467
BindingDB Entry DOI:
10.7270/Q24Q801K
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human))
BDBM50557482
(CHEMBL4747591)
Show SMILES
Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
23
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human Tyk2 expressed in sf21 baculovirus expression system assessed as phosphorylation level in presence of 1 mM ATP
Citation and Details
Article DOI:
10.1016/j.bmcl.2021.127862
BindingDB Entry DOI:
10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2
(Homo sapiens (Human))
BDBM50557482
(CHEMBL4747591)
Show SMILES
Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |r|
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
77
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.0c01467
BindingDB Entry DOI:
10.7270/Q24Q801K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3
(Homo sapiens (Human))
BDBM50557482
(CHEMBL4747591)
Show SMILES
Cn1cc(Nc2nccc(n2)N2CC3CCC(C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |r|
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
6.49E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human JAK3 assessed as phosphorylation level in presence of 1 mM ATP
Citation and Details
Article DOI:
10.1016/j.bmcl.2021.127862
BindingDB Entry DOI:
10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
Search and Browse
