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BDBM50121379 CHEMBL3622134

SMILES: CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1

InChI Key: InChIKey=IICNZQXMUDVBGZ-UHFFFAOYSA-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 = 50121379   
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))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
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n/an/a 1.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
PDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
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PubMed
n/an/a 28n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
PDB

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PC cid
PC sid
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in human SET2 cells assessed as inhibition of cell proliferation after 72 hrs by [3H]-thymidine incorporation assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
PDB

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PC cid
PC sid
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50121379
PNG
(CHEMBL3622134)
Show SMILES CCn1c(cc2c1nc(Nc1nccs1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1
Show InChI InChI=1S/C21H23N7OS/c1-3-27-15(20(29)28(12-4-5-12)13-6-7-13)10-14-17-16(23-11-26(17)2)18(24-19(14)27)25-21-22-8-9-30-21/h8-13H,3-7H2,1-2H3,(H,22,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 62n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay


ACS Med Chem Lett 6: 845-9 (2015)


BindingDB Entry DOI: 10.7270/Q2Q2421M
More data for this
Ligand-Target Pair