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Found 5 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM50245586'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1
Show InChI InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
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PubMed
8.90n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,T...


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


Article DOI: 10.1016/j.ejmech.2017.03.001
BindingDB Entry DOI: 10.7270/Q21V5HCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1
Show InChI InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
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n/an/a 7n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as s...


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


Article DOI: 10.1016/j.ejmech.2017.03.001
BindingDB Entry DOI: 10.7270/Q21V5HCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1
Show InChI InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
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n/an/an/an/a<30n/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of BTK auto-phosphorylation at Y223 in human Pfeiffer cells measured after 4 hrs by chemiluminescent assay


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


Article DOI: 10.1016/j.ejmech.2017.03.001
BindingDB Entry DOI: 10.7270/Q21V5HCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1
Show InChI InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
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Article
PubMed
n/an/an/an/a<30n/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of BTK auto-phosphorylation at Y223 in human U2932 cells measured after 4 hrs by chemiluminescent assay


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


Article DOI: 10.1016/j.ejmech.2017.03.001
BindingDB Entry DOI: 10.7270/Q21V5HCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)C=C)c2)c(=O)n(C)c1
Show InChI InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
PDB
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NCI pathway
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KEGG

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CHEMBL
MCE
PC cid
PC sid
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PDB
Article
PubMed
n/an/an/an/a 4.70n/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Irreversible inhibition of recombinant full length wild-type 3'-FLAG-tagged BTK (unknown origin) expressed in HEK293T cells assessed as reduction in ...


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


Article DOI: 10.1016/j.ejmech.2017.03.001
BindingDB Entry DOI: 10.7270/Q21V5HCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)