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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'meyring' and Initial = 'm'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291573
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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 530n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291413
PNG
(1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)
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 780n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291455
PNG
(N-(4-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC23CC(C2)(CC3)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |(-.82,-6.28,;-2.15,-5.51,;-3.48,-6.28,;-4.82,-5.51,;-4.82,-3.97,;-3.48,-3.2,;-3.48,-1.66,;-4.82,-.89,;-4.82,.65,;-6.28,1.13,;-5.88,-.36,;-7.19,-.12,;-6.28,-1.37,;-6.68,2.61,;-5.59,3.7,;-4.1,3.3,;-5.99,5.19,;-4.9,6.28,;-2.15,-3.97,;-.82,-3.2,;.52,-3.97,;1.85,-3.2,;1.85,-1.66,;3.19,-.89,;4.52,-1.66,;4.52,-3.2,;5.85,-3.97,;7.19,-3.2,;7.19,-1.66,;5.85,-.89,;.52,-.89,;-.82,-1.66,)|
Show InChI InChI=1S/C25H25N5O2/c1-2-20(31)29-24-12-13-25(14-24,15-24)30-23-21(22(26)27-16-28-23)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H,29,31)(H3,26,27,28,30)
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 1.30E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291452
PNG
(N-((1R,3S)-3-((6-amino-5-(4-phenoxyphenyl)pyrimidi...)
Show SMILES Nc1ncnc(N[C@H]2CCC[C@H](C2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-5,9-14,16,18-19H,1,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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 3.10E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291635
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C#C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h1,3-11,17-18H,12-16H2,(H3,26,27,28,29)
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n/an/a 0.200n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50519156
PNG
(CHEMBL4466205)
Show SMILES C=CC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2ccccc12 |r|
Show InChI InChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291634
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)CCl)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H26ClN5O2/c25-14-21(31)30-12-10-17(11-13-30)15-27-24-22(23(26)28-16-29-24)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H3,26,27,28,29)
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n/an/a 0.600n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291389
PNG
(5-(4-phenoxyphenyl)-N4-((1-(vinylsulfonyl)piperidi...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)S(=O)(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H27N5O3S/c1-2-33(30,31)29-14-12-18(13-15-29)16-26-24-22(23(25)27-17-28-24)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,25,26,27,28)
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n/an/a 0.800n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065485
PNG
(CHEMBL3402760)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C27H26N6O2/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
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n/an/a<1n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065457
PNG
(EMD-1214063 | MSC-2156119 | MSC-2156119J | Tepotin...)
Show SMILES CN1CCC(COc2cnc(nc2)-c2cccc(Cn3nc(ccc3=O)-c3cccc(c3)C#N)c2)CC1
Show InChI InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
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n/an/a<1n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065490
PNG
(CHEMBL3402754)
Show SMILES Cc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C22H16F2N4O/c1-14-11-25-22(26-12-14)16-4-2-3-15(7-16)13-28-21(29)6-5-20(27-28)17-8-18(23)10-19(24)9-17/h2-12H,13H2,1H3
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n/an/a>1n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM291512
PNG
(N-(3-(4-amino-6-((4-phenoxyphenyl)amino)pyrimidin-...)
Show SMILES Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1-c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed in baculovirus infected Sf21 cells

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065458
PNG
(CHEMBL3402761)
Show SMILES O=c1ccc(nn1Cc1cccc(c1)-c1ncc(OCCN2CCOCC2)cn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26N6O3/c29-17-21-3-1-5-23(15-21)26-7-8-27(35)34(32-26)20-22-4-2-6-24(16-22)28-30-18-25(19-31-28)37-14-11-33-9-12-36-13-10-33/h1-8,15-16,18-19H,9-14,20H2
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Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291413
PNG
(1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)
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n/an/a 2.10n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065489
PNG
(CHEMBL3402756)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C26H25F2N5O2/c1-32(2)9-4-10-35-23-15-29-26(30-16-23)19-6-3-5-18(11-19)17-33-25(34)8-7-24(31-33)20-12-21(27)14-22(28)13-20/h3,5-8,11-16H,4,9-10,17H2,1-2H3
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n/an/a 2.70n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291513
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)o...)
Show SMILES Nc1ncnc(Oc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H20N4O3/c1-2-22(30)29-18-7-6-10-21(15-18)32-25-23(24(26)27-16-28-25)17-11-13-20(14-12-17)31-19-8-4-3-5-9-19/h2-16H,1H2,(H,29,30)(H2,26,27,28)
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n/an/a 2.90n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM291573
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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n/an/a 4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed in baculovirus infected Sf21 cells

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291573
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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n/an/a 4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291515
PNG
(N-(3-((2-amino-3-(4-phenoxyphenyl)pyridin-4-yl)oxy...)
Show SMILES Nc1nccc(Oc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H21N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h2-17H,1H2,(H2,27,28)(H,29,30)
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n/an/a 5n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291425
PNG
((S)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-...)
Show SMILES Nc1ncnc(N[C@H]2CCN(C2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C23H23N5O2/c1-2-20(29)28-13-12-17(14-28)27-23-21(22(24)25-15-26-23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H3,24,25,26,27)/t17-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065486
PNG
(CHEMBL3402759)
Show SMILES COc1cccc(c1)-c1ccc(=O)n(Cc2cccc(c2)-c2ncc(OCCCN(C)C)cn2)n1
Show InChI InChI=1S/C27H29N5O3/c1-31(2)13-6-14-35-24-17-28-27(29-18-24)22-9-4-7-20(15-22)19-32-26(33)12-11-25(30-32)21-8-5-10-23(16-21)34-3/h4-5,7-12,15-18H,6,13-14,19H2,1-3H3
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n/an/a 5.70n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291625
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2(O)CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O3/c1-2-21(31)30-14-12-25(32,13-15-30)16-27-24-22(23(26)28-17-29-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17,32H,1,12-16H2,(H3,26,27,28,29)
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n/an/a 5.90n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065488
PNG
(CHEMBL3402757)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccc(F)c2)c1
Show InChI InChI=1S/C26H26FN5O2/c1-31(2)12-5-13-34-23-16-28-26(29-17-23)21-8-3-6-19(14-21)18-32-25(33)11-10-24(30-32)20-7-4-9-22(27)15-20/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291549
PNG
((S)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-...)
Show SMILES Nc1ncnc(N[C@H]2CCCN(C2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C24H25N5O2/c1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28)/t18-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291512
PNG
(N-(3-(4-amino-6-((4-phenoxyphenyl)amino)pyrimidin-...)
Show SMILES Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1-c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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n/an/a 8n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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n/an/a 8.90n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291610
PNG
(1-(4-(((6-amino-5-(4-(3-fluorophenoxy)phenyl)pyrim...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2cccc(F)c2)cc1
Show InChI InChI=1S/C25H26FN5O2/c1-2-22(32)31-12-10-17(11-13-31)15-28-25-23(24(27)29-16-30-25)18-6-8-20(9-7-18)33-21-5-3-4-19(26)14-21/h2-9,14,16-17H,1,10-13,15H2,(H3,27,28,29,30)
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n/an/a 9n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291455
PNG
(N-(4-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC23CC(C2)(CC3)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |(-.82,-6.28,;-2.15,-5.51,;-3.48,-6.28,;-4.82,-5.51,;-4.82,-3.97,;-3.48,-3.2,;-3.48,-1.66,;-4.82,-.89,;-4.82,.65,;-6.28,1.13,;-5.88,-.36,;-7.19,-.12,;-6.28,-1.37,;-6.68,2.61,;-5.59,3.7,;-4.1,3.3,;-5.99,5.19,;-4.9,6.28,;-2.15,-3.97,;-.82,-3.2,;.52,-3.97,;1.85,-3.2,;1.85,-1.66,;3.19,-.89,;4.52,-1.66,;4.52,-3.2,;5.85,-3.97,;7.19,-3.2,;7.19,-1.66,;5.85,-.89,;.52,-.89,;-.82,-1.66,)|
Show InChI InChI=1S/C25H25N5O2/c1-2-20(31)29-24-12-13-25(14-24,15-24)30-23-21(22(26)27-16-28-23)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H,29,31)(H3,26,27,28,30)
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n/an/a 9.90n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291513
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)o...)
Show SMILES Nc1ncnc(Oc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H20N4O3/c1-2-22(30)29-18-7-6-10-21(15-18)32-25-23(24(26)27-16-28-25)17-11-13-20(14-12-17)31-19-8-4-3-5-9-19/h2-16H,1H2,(H,29,30)(H2,26,27,28)
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n/an/a 9.90n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by go...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065487
PNG
(CHEMBL3402758)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccnc2)c1
Show InChI InChI=1S/C25H26N6O2/c1-30(2)12-5-13-33-22-16-27-25(28-17-22)20-7-3-6-19(14-20)18-31-24(32)10-9-23(29-31)21-8-4-11-26-15-21/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065493
PNG
(CHEMBL3402765)
Show SMILES Fc1cc(F)cc(c1)-c1ccc(=O)n(Cc2cccc(NC(=O)OCCCN3CCOCC3)c2)n1
Show InChI InChI=1S/C25H26F2N4O4/c26-20-14-19(15-21(27)16-20)23-5-6-24(32)31(29-23)17-18-3-1-4-22(13-18)28-25(33)35-10-2-7-30-8-11-34-12-9-30/h1,3-6,13-16H,2,7-12,17H2,(H,28,33)
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n/an/a 11n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065457
PNG
(EMD-1214063 | MSC-2156119 | MSC-2156119J | Tepotin...)
Show SMILES CN1CCC(COc2cnc(nc2)-c2cccc(Cn3nc(ccc3=O)-c3cccc(c3)C#N)c2)CC1
Show InChI InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291452
PNG
(N-((1R,3S)-3-((6-amino-5-(4-phenoxyphenyl)pyrimidi...)
Show SMILES Nc1ncnc(N[C@H]2CCC[C@H](C2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-5,9-14,16,18-19H,1,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065489
PNG
(CHEMBL3402756)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C26H25F2N5O2/c1-32(2)9-4-10-35-23-15-29-26(30-16-23)19-6-3-5-18(11-19)17-33-25(34)8-7-24(31-33)20-12-21(27)14-22(28)13-20/h3,5-8,11-16H,4,9-10,17H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065485
PNG
(CHEMBL3402760)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C27H26N6O2/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291684
PNG
(1-(4-(((6-amino-5-(4-(p-tolyloxy)phenyl)pyrimidin-...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2c(N)ncnc2NCC2CCN(CC2)C(=O)C=C)cc1
Show InChI InChI=1S/C26H29N5O2/c1-3-23(32)31-14-12-19(13-15-31)16-28-26-24(25(27)29-17-30-26)20-6-10-22(11-7-20)33-21-8-4-18(2)5-9-21/h3-11,17,19H,1,12-16H2,2H3,(H3,27,28,29,30)
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n/an/a 18n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291573
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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n/an/a 19n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by go...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291460
PNG
(N-(cis-3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-...)
Show SMILES Nc1ncnc(N[C@H]2CC[C@H](C2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C24H25N5O2/c1-2-21(30)28-17-10-11-18(14-17)29-24-22(23(25)26-15-27-24)16-8-12-20(13-9-16)31-19-6-4-3-5-7-19/h2-9,12-13,15,17-18H,1,10-11,14H2,(H,28,30)(H3,25,26,27,29)/t17-,18+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291527
PNG
(N-(3-((5-(4-phenoxyphenyl)pyrimidin-4-yl)oxy)pheny...)
Show SMILES C=CC(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3ccccc3)cc2)c1
Show InChI InChI=1S/C25H19N3O3/c1-2-24(29)28-19-7-6-10-22(15-19)31-25-23(16-26-17-27-25)18-11-13-21(14-12-18)30-20-8-4-3-5-9-20/h2-17H,1H2,(H,28,29)
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n/an/a 23n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065492
PNG
(CHEMBL3402742)
Show SMILES CN(C)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c2cc(F)cc(F)c2)c1 |c:17|
Show InChI InChI=1S/C22H24F2N4O3S/c1-27(2)7-4-8-31-21(29)25-19-6-3-5-15(9-19)13-28-22(30)32-14-20(26-28)16-10-17(23)12-18(24)11-16/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,29)
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n/an/a 23n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291625
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2(O)CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O3/c1-2-21(31)30-14-12-25(32,13-15-30)16-27-24-22(23(26)28-17-29-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17,32H,1,12-16H2,(H3,26,27,28,29)
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n/an/a 26n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by go...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065487
PNG
(CHEMBL3402758)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccnc2)c1
Show InChI InChI=1S/C25H26N6O2/c1-30(2)12-5-13-33-22-16-27-25(28-17-22)20-7-3-6-19(14-20)18-31-24(32)10-9-23(29-31)21-8-4-11-26-15-21/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
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n/an/a 28n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291539
PNG
(N-((1s,4s)-4-((6-amino-5-(4-phenoxyphenyl)pyrimidi...)
Show SMILES Nc1ncnc(N[C@@H]2CC[C@@H](CC2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r,wU:7.6,10.13,(.67,-5.78,;-.67,-5,;-2,-5.78,;-3.33,-5,;-3.33,-3.47,;-2,-2.69,;-2,-1.15,;-3.33,-.38,;-3.33,1.15,;-4.67,1.93,;-6,1.15,;-6,-.38,;-4.67,-1.15,;-7.34,1.93,;-7.34,3.47,;-6,4.23,;-8.67,4.23,;-8.67,5.78,;-.67,-3.47,;.67,-2.69,;2,-3.47,;3.33,-2.69,;3.33,-1.15,;4.67,-.38,;6,-1.15,;6,-2.69,;7.34,-3.47,;8.67,-2.69,;8.67,-1.15,;7.34,-.38,;2,-.38,;.67,-1.15,)|
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)29-18-10-12-19(13-11-18)30-25-23(24(26)27-16-28-25)17-8-14-21(15-9-17)32-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,29,31)(H3,26,27,28,30)/t18-,19+
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n/an/a 33n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065458
PNG
(CHEMBL3402761)
Show SMILES O=c1ccc(nn1Cc1cccc(c1)-c1ncc(OCCN2CCOCC2)cn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26N6O3/c29-17-21-3-1-5-23(15-21)26-7-8-27(35)34(32-26)20-22-4-2-6-24(16-22)28-30-18-25(19-31-28)37-14-11-33-9-12-36-13-10-33/h1-8,15-16,18-19H,9-14,20H2
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n/an/a 34n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065490
PNG
(CHEMBL3402754)
Show SMILES Cc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C22H16F2N4O/c1-14-11-25-22(26-12-14)16-4-2-3-15(7-16)13-28-21(29)6-5-20(27-28)17-8-18(23)10-19(24)9-17/h2-12H,13H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50065491
PNG
(CHEMBL3402743)
Show SMILES CN(C)CCCOC(=O)Nc1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C23H24F2N4O3/c1-28(2)9-4-10-32-23(31)26-20-6-3-5-16(11-20)15-29-22(30)8-7-21(27-29)17-12-18(24)14-19(25)13-17/h3,5-8,11-14H,4,9-10,15H2,1-2H3,(H,26,31)
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n/an/a 42n/an/an/an/an/an/a



Merck Serono Research& Development

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay

Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291544
PNG
(N-(3-((3-(4-phenoxyphenyl)pyridin-4-yl)oxy)phenyl)...)
Show SMILES C=CC(=O)Nc1cccc(Oc2ccncc2-c2ccc(Oc3ccccc3)cc2)c1
Show InChI InChI=1S/C26H20N2O3/c1-2-26(29)28-20-7-6-10-23(17-20)31-25-15-16-27-18-24(25)19-11-13-22(14-12-19)30-21-8-4-3-5-9-21/h2-18H,1H2,(H,28,29)
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n/an/a 44n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291389
PNG
(5-(4-phenoxyphenyl)-N4-((1-(vinylsulfonyl)piperidi...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)S(=O)(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H27N5O3S/c1-2-33(30,31)29-14-12-18(13-15-29)16-26-24-22(23(25)27-17-28-24)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,25,26,27,28)
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n/an/a 45n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by go...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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n/an/a 61n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by go...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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