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BDBM50403056 CHEMBL2216827

SMILES: CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1

InChI Key: InChIKey=VVLHQJDAUIPZFH-UHFFFAOYSA-N

Data: 1 KI  6 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 7 hits for monomerid = 50403056   
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 BTK


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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PC cid
PC sid
UniChem
Article
PubMed
209n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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UniChem
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n/an/a 1n/an/an/an/an/an/a



Covalution Pharma BV

Curated by ChEMBL


Assay Description
Inhibition of Btk in human Ramos cells


J Med Chem 55: 6243-62 (2012)


Article DOI: 10.1021/jm3003203
BindingDB Entry DOI: 10.7270/Q2X92CGP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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n/an/a 9.5n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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UniChem
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n/an/a 737n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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PC sid
UniChem
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PubMed
n/an/a<1n/an/an/an/an/an/a



Covalution Pharma BV

Curated by ChEMBL


Assay Description
Inhibition of Btk


J Med Chem 55: 6243-62 (2012)


Article DOI: 10.1021/jm3003203
BindingDB Entry DOI: 10.7270/Q2X92CGP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.53E+3n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair