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BDBM50243841 CHEMBL4077614

SMILES: CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12

InChI Key: InChIKey=RPPZFLDVCMAGFX-BETUJISGSA-N

Data: 5 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 5 hits for monomerid = 50243841   
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 JAK1


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TYK2 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 437n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.19E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.02E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP add...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair