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PDB code 4E4N

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase JAK1

  (301/301 = 100%)
(Homo sapiens (Human))
BDBM50391990
PNG
(CHEMBL2152296)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n1cnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1
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Article
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0.900n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK1


J Med Chem 55: 5901-21 (2012)


Article DOI: 10.1021/jm300438j
BindingDB Entry DOI: 10.7270/Q2DV1KZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1

  (301/301 = 100%)
(Homo sapiens (Human))
BDBM50391990
PNG
(CHEMBL2152296)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n1cnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1
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Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK1


J Med Chem 55: 5901-21 (2012)


Article DOI: 10.1021/jm300438j
BindingDB Entry DOI: 10.7270/Q2DV1KZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1

  (301/301 = 100%)
(Homo sapiens (Human))
BDBM50391990
PNG
(CHEMBL2152296)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n1cnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1
PDB

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Article
PubMed
n/an/an/an/a 62n/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation


J Med Chem 55: 5901-21 (2012)


Article DOI: 10.1021/jm300438j
BindingDB Entry DOI: 10.7270/Q2DV1KZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1

  (301/301 = 100%)
(Homo sapiens (Human))
BDBM50391990
PNG
(CHEMBL2152296)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n1cnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1
PDB

Reactome pathway
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UniProtKB/SwissProt

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PC sid
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PDB
Article
PubMed
n/an/an/an/a 91n/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation


J Med Chem 55: 5901-21 (2012)


Article DOI: 10.1021/jm300438j
BindingDB Entry DOI: 10.7270/Q2DV1KZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output