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BDBM50109527 CHEMBL3601120

SMILES: OCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1

InChI Key: InChIKey=ALSJOMXUZWBKMB-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 = 50109527   
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 JAK3


(Homo sapiens (Human))
BDBM50109527
PNG
(CHEMBL3601120)
Show SMILES OCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
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PubMed
n/an/a<0.5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50109527
PNG
(CHEMBL3601120)
Show SMILES OCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
PDB

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PubMed
n/an/a 140n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50109527
PNG
(CHEMBL3601120)
Show SMILES OCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
PDB
MMDB

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PubMed
n/an/a 143n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin) by LanthaScreen assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50109527
PNG
(CHEMBL3601120)
Show SMILES OCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
PDB

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PubMed
n/an/a 11n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50109527
PNG
(CHEMBL3601120)
Show SMILES OCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1
Show InChI InChI=1S/C19H20ClN7O2/c1-2-17(29)24-14-5-3-4-13(8-14)9-21-18-16(20)11-22-19(26-18)25-15-10-23-27(12-15)6-7-28/h2-5,8,10-12,28H,1,6-7,9H2,(H,24,29)(H2,21,22,25,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 32n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair