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BDBM50035851 CHEMBL3359917

SMILES: C[C@@]1(O)C[C@@H](Nc2c(cnn3cccc23)C(N)=O)C(C)(C)C1

InChI Key: InChIKey=RMCFFPUQAHGNPG-MLGOLLRUSA-N

Data: 4 IC50

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 4 hits for monomerid = 50035851   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50035851
PNG
(CHEMBL3359917)
Show SMILES C[C@@]1(O)C[C@@H](Nc2c(cnn3cccc23)C(N)=O)C(C)(C)C1 |r|
Show InChI InChI=1S/C16H22N4O2/c1-15(2)9-16(3,22)7-12(15)19-13-10(14(17)21)8-18-20-6-4-5-11(13)20/h4-6,8,12,19,22H,7,9H2,1-3H3,(H2,17,21)/t12-,16-/m1/s1
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Article
PubMed
n/an/a 61n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) by caliper assay


Bioorg Med Chem Lett 24: 5721-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.061
BindingDB Entry DOI: 10.7270/Q2D79D1K
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50035851
PNG
(CHEMBL3359917)
Show SMILES C[C@@]1(O)C[C@@H](Nc2c(cnn3cccc23)C(N)=O)C(C)(C)C1 |r|
Show InChI InChI=1S/C16H22N4O2/c1-15(2)9-16(3,22)7-12(15)19-13-10(14(17)21)8-18-20-6-4-5-11(13)20/h4-6,8,12,19,22H,7,9H2,1-3H3,(H2,17,21)/t12-,16-/m1/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by caliper assay


Bioorg Med Chem Lett 24: 5721-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.061
BindingDB Entry DOI: 10.7270/Q2D79D1K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50035851
PNG
(CHEMBL3359917)
Show SMILES C[C@@]1(O)C[C@@H](Nc2c(cnn3cccc23)C(N)=O)C(C)(C)C1 |r|
Show InChI InChI=1S/C16H22N4O2/c1-15(2)9-16(3,22)7-12(15)19-13-10(14(17)21)8-18-20-6-4-5-11(13)20/h4-6,8,12,19,22H,7,9H2,1-3H3,(H2,17,21)/t12-,16-/m1/s1
PDB

Reactome pathway
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UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) by filter assay


Bioorg Med Chem Lett 24: 5721-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.061
BindingDB Entry DOI: 10.7270/Q2D79D1K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50035851
PNG
(CHEMBL3359917)
Show SMILES C[C@@]1(O)C[C@@H](Nc2c(cnn3cccc23)C(N)=O)C(C)(C)C1 |r|
Show InChI InChI=1S/C16H22N4O2/c1-15(2)9-16(3,22)7-12(15)19-13-10(14(17)21)8-18-20-6-4-5-11(13)20/h4-6,8,12,19,22H,7,9H2,1-3H3,(H2,17,21)/t12-,16-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) bycaliper assay


Bioorg Med Chem Lett 24: 5721-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.061
BindingDB Entry DOI: 10.7270/Q2D79D1K
More data for this
Ligand-Target Pair