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Compile Data Set for Download or QSAR

Found 262 hits with Last Name = 'elban' and Initial = 'ma'   
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
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 16
PNG
(1-(2-methyl-4- (trifluoromethoxy)- phenyl)-3-(2-me...)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/a 12.6n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504981
PNG
(CHEMBL4475766)
Show SMILES NC(=O)c1c2NCCCCCn2nc1-c1ccc2scnc2c1
Show InChI InChI=1S/C16H17N5OS/c17-15(22)13-14(10-4-5-12-11(8-10)19-9-23-12)20-21-7-3-1-2-6-18-16(13)21/h4-5,8-9,18H,1-3,6-7H2,(H2,17,22)
PDB

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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504978
PNG
(CHEMBL4527824)
Show SMILES [H][C@]12C[C@H](O)[C@]([H])(C1)Nc1c(C(N)=O)c(nn1C2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 10
PNG
(1-(2-ethyl-3,4- difluorophenyl)-3- (2-methyl-6-oxo...)
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 31.6n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 21
PNG
(3-(5-fluoro-2-meth- yl-6-oxo-1,6- dihydropyridin-3...)
PDB

KEGG

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n/an/a 39.8n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504980
PNG
(CHEMBL4437124)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C15H17N5OS/c1-15(2,3)20-13(16)11(14(17)21)12(19-20)8-4-5-10-9(6-8)18-7-22-10/h4-7H,16H2,1-3H3,(H2,17,21)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504963
PNG
(CHEMBL4551566)
Show SMILES [H][C@]12CC[C@]([H])(C1)Nc1c(C(N)=O)c(nn1C2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5OS/c18-16(23)14-15(10-2-4-13-12(6-10)19-8-24-13)21-22-7-9-1-3-11(5-9)20-17(14)22/h2,4,6,8-9,11,20H,1,3,5,7H2,(H2,18,23)/t9-,11+/m0/s1
PDB

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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504961
PNG
(CHEMBL4561931)
Show SMILES CCn1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C13H13N5OS/c1-2-18-12(14)10(13(15)19)11(17-18)7-3-4-9-8(5-7)16-6-20-9/h3-6H,2,14H2,1H3,(H2,15,19)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504978
PNG
(CHEMBL4527824)
Show SMILES [H][C@]12C[C@H](O)[C@]([H])(C1)Nc1c(C(N)=O)c(nn1C2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50446181
PNG
(CHEMBL3108912 | US9518026, Example 1 | US9956214, ...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2ccccc2c1
Show InChI InChI=1S/C18H20N4O/c1-18(2,3)22-16(19)14(17(20)23)15(21-22)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,19H2,1-3H3,(H2,20,23)
PDB

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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504977
PNG
(CHEMBL4453606)
Show SMILES [H][C@@]12C[C@@H](O)[C@@]([H])(C1)Nc1c(C(N)=O)c(nn1C2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m0/s1
PDB

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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504975
PNG
(CHEMBL4475515)
Show SMILES CCn1nc(c(C(N)=O)c1NC)-c1ccc2scnc2c1
Show InChI InChI=1S/C14H15N5OS/c1-3-19-14(16-2)11(13(15)20)12(18-19)8-4-5-10-9(6-8)17-7-21-10/h4-7,16H,3H2,1-2H3,(H2,15,20)
PDB

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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504966
PNG
(CHEMBL4535795)
Show SMILES NC(=O)c1c2NCCCCn2nc1-c1ccc2scnc2c1
Show InChI InChI=1S/C15H15N5OS/c16-14(21)12-13(19-20-6-2-1-5-17-15(12)20)9-3-4-11-10(7-9)18-8-22-11/h3-4,7-8,17H,1-2,5-6H2,(H2,16,21)
PDB

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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 5
PNG
(1-(4-fluoro-2- isopropylphenyl)- 3-(2-methyl-6- ox...)
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 63.1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 17
PNG
(1-(3,4-Difluoro-2-methylphenyl)-3-(2-methyl-6-oxo-...)
PDB

KEGG

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n/an/a 63.1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 14
PNG
(1-(2-ethyl-4-fluoro- phenyl)-3-(2-methyl- 6-oxo-1,...)
PDB

KEGG

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n/an/a 79.4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 20
PNG
(1-(2-ethyl-4-fluoro- phenyl)-3-(2-meth- yl-6-oxo-1...)
PDB

KEGG

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n/an/a 79.4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504968
PNG
(CHEMBL4517939)
Show SMILES COc1cc(ccc1Cl)-c1nn(c(N)c1C(N)=O)C(C)(C)C
Show InChI InChI=1S/C15H19ClN4O2/c1-15(2,3)20-13(17)11(14(18)21)12(19-20)8-5-6-9(16)10(7-8)22-4/h5-7H,17H2,1-4H3,(H2,18,21)
PDB

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n/an/a 80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504982
PNG
(CHEMBL4562422)
Show SMILES [H][C@@]12C[C@@H](O)[C@@]([H])(C1)Cn1nc(c(C(N)=O)c1N2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(8-1-2-13-11(4-8)19-7-25-13)21-22-6-9-3-10(5-12(9)23)20-17(14)22/h1-2,4,7,9-10,12,20,23H,3,5-6H2,(H2,18,24)/t9-,10-,12+/m0/s1
PDB

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n/an/a 80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 6
PNG
(1-(4-fluoro-2- methylphenyl)-3- (2-methyl-6-oxo- 1...)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/a 100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 3
PNG
(6-chloro-1-(4- fluoro-2-isopro- pylphenyl)-3-(2- m...)
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504964
PNG
(CHEMBL4562524)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H16Cl2N4O/c1-14(2,3)20-12(17)10(13(18)21)11(19-20)7-4-5-8(15)9(16)6-7/h4-6H,17H2,1-3H3,(H2,18,21)
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504975
PNG
(CHEMBL4475515)
Show SMILES CCn1nc(c(C(N)=O)c1NC)-c1ccc2scnc2c1
Show InChI InChI=1S/C14H15N5OS/c1-3-19-14(16-2)11(13(15)20)12(18-19)8-4-5-10-9(6-8)17-7-21-10/h4-7,16H,3H2,1-2H3,(H2,15,20)
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504974
PNG
(CHEMBL4482915)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C16H19N5O/c1-16(2,3)21-14(17)12(15(18)22)13(20-21)10-5-4-9-6-7-19-11(9)8-10/h4-8,19H,17H2,1-3H3,(H2,18,22)
PDB

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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 4
PNG
(1-(4-fluoro-2- methylphenyl)-3- (2-methyl-6-oxo- 1...)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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n/an/a 158n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504962
PNG
(CHEMBL4583311)
Show SMILES [H][C@]12C[C@H](O)[C@]([H])(C1)Cn1nc(c(C(N)=O)c1N2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(8-1-2-13-11(4-8)19-7-25-13)21-22-6-9-3-10(5-12(9)23)20-17(14)22/h1-2,4,7,9-10,12,20,23H,3,5-6H2,(H2,18,24)/t9-,10-,12+/m1/s1
PDB

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n/an/a 160n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504982
PNG
(CHEMBL4562422)
Show SMILES [H][C@@]12C[C@@H](O)[C@@]([H])(C1)Cn1nc(c(C(N)=O)c1N2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(8-1-2-13-11(4-8)19-7-25-13)21-22-6-9-3-10(5-12(9)23)20-17(14)22/h1-2,4,7,9-10,12,20,23H,3,5-6H2,(H2,18,24)/t9-,10-,12+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 23
PNG
(3-Methyl-4-(1-(2-methyl-4-(trifluoromethoxy)phenyl...)
PDB

KEGG

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504962
PNG
(CHEMBL4583311)
Show SMILES [H][C@]12C[C@H](O)[C@]([H])(C1)Cn1nc(c(C(N)=O)c1N2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(8-1-2-13-11(4-8)19-7-25-13)21-22-6-9-3-10(5-12(9)23)20-17(14)22/h1-2,4,7,9-10,12,20,23H,3,5-6H2,(H2,18,24)/t9-,10-,12+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504976
PNG
(CHEMBL4558980)
Show SMILES NC(=O)c1c2NCCCn2nc1-c1ccc2scnc2c1
Show InChI InChI=1S/C14H13N5OS/c15-13(20)11-12(18-19-5-1-4-16-14(11)19)8-2-3-10-9(6-8)17-7-21-10/h2-3,6-7,16H,1,4-5H2,(H2,15,20)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50504980
PNG
(CHEMBL4437124)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C15H17N5OS/c1-15(2,3)20-13(16)11(14(17)21)12(19-20)8-4-5-10-9(6-8)18-7-22-10/h4-7H,16H2,1-3H3,(H2,17,21)
PDB
MMDB

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n/an/a 250n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-6His-tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide as substrate after 90 mins by HTRF assay


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50504980
PNG
(CHEMBL4437124)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C15H17N5OS/c1-15(2,3)20-13(16)11(14(17)21)12(19-20)8-4-5-10-9(6-8)18-7-22-10/h4-7H,16H2,1-3H3,(H2,17,21)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His-Tev-tagged LCK (unknown origin) expressed in baculovirus expression system using Tamra-p34cdc2-derived peptide as subst...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 18
PNG
(7-chloro-1-(4- fluoro-2-methyl- phenyl)-3-(2-meth-...)
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 15
PNG
(6-chloro-1-(4-fluoro- 2-methylphenyl)-3- (2-methyl...)
PDB

KEGG

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504977
PNG
(CHEMBL4453606)
Show SMILES [H][C@@]12C[C@@H](O)[C@@]([H])(C1)Nc1c(C(N)=O)c(nn1C2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504963
PNG
(CHEMBL4551566)
Show SMILES [H][C@]12CC[C@]([H])(C1)Nc1c(C(N)=O)c(nn1C2)-c1ccc2scnc2c1 |r|
Show InChI InChI=1S/C17H17N5OS/c18-16(23)14-15(10-2-4-13-12(6-10)19-8-24-13)21-22-7-9-1-3-11(5-9)20-17(14)22/h2,4,6,8-9,11,20H,1,3,5,7H2,(H2,18,23)/t9-,11+/m0/s1
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n/an/a 290n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 11
PNG
(3-(5-fluoro-2- methyl-6-oxo-1,6- dihydropyridin-3-...)
PDB

KEGG

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TBA



Citation and Details
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50504961
PNG
(CHEMBL4561931)
Show SMILES CCn1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C13H13N5OS/c1-2-18-12(14)10(13(15)19)11(17-18)7-3-4-9-8(5-7)16-6-20-9/h3-6H,2,14H2,1H3,(H2,15,19)
PDB
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ALK5 (unknown origin) expressed in baculovirus expression system incubated for 2 mins by fluorescent polarizatio...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50504980
PNG
(CHEMBL4437124)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C15H17N5OS/c1-15(2,3)20-13(16)11(14(17)21)12(19-20)8-4-5-10-9(6-8)18-7-22-10/h4-7H,16H2,1-3H3,(H2,17,21)
PDB
MMDB

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n/an/a 320n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ALK5 (unknown origin) expressed in baculovirus expression system incubated for 2 mins by fluorescent polarizatio...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504981
PNG
(CHEMBL4475766)
Show SMILES NC(=O)c1c2NCCCCCn2nc1-c1ccc2scnc2c1
Show InChI InChI=1S/C16H17N5OS/c17-15(22)13-14(10-4-5-12-11(8-10)19-9-23-12)20-21-7-3-1-2-6-18-16(13)21/h4-5,8-9,18H,1-3,6-7H2,(H2,17,22)
PDB

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n/an/a 370n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504980
PNG
(CHEMBL4437124)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C15H17N5OS/c1-15(2,3)20-13(16)11(14(17)21)12(19-20)8-4-5-10-9(6-8)18-7-22-10/h4-7H,16H2,1-3H3,(H2,17,21)
PDB

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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504961
PNG
(CHEMBL4561931)
Show SMILES CCn1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C13H13N5OS/c1-2-18-12(14)10(13(15)19)11(17-18)7-3-4-9-8(5-7)16-6-20-9/h3-6H,2,14H2,1H3,(H2,15,19)
PDB

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n/an/a 640n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504966
PNG
(CHEMBL4535795)
Show SMILES NC(=O)c1c2NCCCCn2nc1-c1ccc2scnc2c1
Show InChI InChI=1S/C15H15N5OS/c16-14(21)12-13(19-20-6-2-1-5-17-15(12)20)9-3-4-11-10(7-9)18-8-22-11/h3-4,7-8,17H,1-2,5-6H2,(H2,16,21)
PDB

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n/an/a 700n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504985
PNG
(CHEMBL4568258)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2OCOc2c1
Show InChI InChI=1S/C15H18N4O3/c1-15(2,3)19-13(16)11(14(17)20)12(18-19)8-4-5-9-10(6-8)22-7-21-9/h4-6H,7,16H2,1-3H3,(H2,17,20)
PDB

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n/an/a 790n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50504975
PNG
(CHEMBL4475515)
Show SMILES CCn1nc(c(C(N)=O)c1NC)-c1ccc2scnc2c1
Show InChI InChI=1S/C14H15N5OS/c1-3-19-14(16-2)11(13(15)20)12(18-19)8-4-5-10-9(6-8)17-7-21-10/h4-7,16H,3H2,1-2H3,(H2,15,20)
PDB
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ALK5 (unknown origin) expressed in baculovirus expression system incubated for 2 mins by fluorescent polarizatio...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504973
PNG
(CHEMBL4461710)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2nonc2c1
Show InChI InChI=1S/C14H16N6O2/c1-14(2,3)20-12(15)10(13(16)21)11(17-20)7-4-5-8-9(6-7)19-22-18-8/h4-6H,15H2,1-3H3,(H2,16,21)
PDB

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n/an/a 790n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50504961
PNG
(CHEMBL4561931)
Show SMILES CCn1nc(c(C(N)=O)c1N)-c1ccc2scnc2c1
Show InChI InChI=1S/C13H13N5OS/c1-2-18-12(14)10(13(15)19)11(17-18)7-3-4-9-8(5-7)16-6-20-9/h3-6H,2,14H2,1H3,(H2,15,19)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His-Tev-tagged LCK (unknown origin) expressed in baculovirus expression system using Tamra-p34cdc2-derived peptide as subst...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
US20240083896, Example 2
PNG
(1-(4-fluoro-2- methylphenyl)-3- (2-methyl-6-oxo- 1...)
PDB

KEGG

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504976
PNG
(CHEMBL4558980)
Show SMILES NC(=O)c1c2NCCCn2nc1-c1ccc2scnc2c1
Show InChI InChI=1S/C14H13N5OS/c15-13(20)11-12(18-19-5-1-4-16-14(11)19)8-2-3-10-9(6-8)17-7-21-10/h2-3,6-7,16H,1,4-5H2,(H2,15,20)
PDB

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n/an/a 1.15E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50504983
PNG
(CHEMBL4445319)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2[nH]ncc2c1
Show InChI InChI=1S/C15H18N6O/c1-15(2,3)21-13(16)11(14(17)22)12(20-21)8-4-5-10-9(6-8)7-18-19-10/h4-7H,16H2,1-3H3,(H2,17,22)(H,18,19)
PDB

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n/an/a 1.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization...


ACS Med Chem Lett 10: 1518-1523 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00141
BindingDB Entry DOI: 10.7270/Q2R49V11
More data for this
Ligand-Target Pair
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