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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM50161162'   
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))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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PubMed
21n/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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


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


Eur J Med Chem 143: 1847-1857 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.080
BindingDB Entry DOI: 10.7270/Q22V2JR3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Shaanxi University of Science & Technology

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Eur J Med Chem 151: 315-326 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.062
BindingDB Entry DOI: 10.7270/Q2JS9SZ0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kin...


Eur J Med Chem 135: 60-69 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.037
BindingDB Entry DOI: 10.7270/Q2154KJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


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


Eur J Med Chem 126: 444-455 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.047
BindingDB Entry DOI: 10.7270/Q23N25M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI: 10.7270/Q23B641C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 h...


Bioorg Med Chem 27: 4124-4142 (2019)


Article DOI: 10.1016/j.bmc.2019.07.043
BindingDB Entry DOI: 10.7270/Q2DZ0CN2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



KBP Biosciences

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 26: 1954-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.011
BindingDB Entry DOI: 10.7270/Q2B27X5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



University of Kalmar



Assay Description
Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) k...


J Med Chem 52: 2708-15 (2009)


BindingDB Entry DOI: 10.7270/Q2BP0531
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 9n/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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for...


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115236
BindingDB Entry DOI: 10.7270/Q2RN3CD2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



Celgene CAR LLC

US Patent


Assay Description
Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


US Patent US10596172 (2020)


BindingDB Entry DOI: 10.7270/Q2VM4G9X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



Celgene CAR LLC

US Patent


Assay Description
Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


US Patent US10828300 (2020)


BindingDB Entry DOI: 10.7270/Q2JS9THK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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Article
PubMed
n/an/a 22n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00030
BindingDB Entry DOI: 10.7270/Q2FX7FHQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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PubMed
n/an/a 40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI: 10.7270/Q23B641C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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Article
PubMed
n/an/a 48n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00030
BindingDB Entry DOI: 10.7270/Q2FX7FHQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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PubMed
n/an/a 75n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00030
BindingDB Entry DOI: 10.7270/Q2FX7FHQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a<100n/an/an/an/an/an/a


TBA

Assay Description
Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and ap...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2X92FHZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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Article
PubMed
n/an/a 854n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00030
BindingDB Entry DOI: 10.7270/Q2FX7FHQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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Article
PubMed
n/an/a 908n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00030
BindingDB Entry DOI: 10.7270/Q2FX7FHQ
More data for this
Ligand-Target Pair