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Compile Data Set for Download or QSAR

Found 237 hits with Last Name = 'matheson' and Initial = 'cj'   
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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50235359
PNG
(CHEMBL4088242)
Show SMILES CC[C@@H](C)Oc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc(N)c1C=O |r|
Show InChI InChI=1S/C15H19N5O4S/c1-3-9(2)24-14-12(8-21)13(16)19-15(20-14)18-10-4-6-11(7-5-10)25(17,22)23/h4-9H,3H2,1-2H3,(H2,17,22,23)(H3,16,18,19,20)/t9-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235343
PNG
(CHEMBL4103249)
Show SMILES CCC(C)Oc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C15H18N6O3S/c1-3-9(2)24-14-12-13(18-8-17-12)20-15(21-14)19-10-4-6-11(7-5-10)25(16,22)23/h4-9H,3H2,1-2H3,(H2,16,22,23)(H2,17,18,19,20,21)
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n/an/a 1n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235335
PNG
(CHEMBL4092981)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1
Show InChI InChI=1S/C17H21N7O3S/c18-28(25,26)13-8-6-12(7-9-13)19-17-20-15-14(22-24-23-15)16(21-17)27-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,18,25,26)(H2,19,20,21,22,23,24)
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n/an/a 2n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-1


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 3n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK1 (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235348
PNG
(CHEMBL4078988)
Show SMILES CC(C)COc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C15H18N6O3S/c1-9(2)7-24-14-12-13(18-8-17-12)20-15(21-14)19-10-3-5-11(6-4-10)25(16,22)23/h3-6,8-9H,7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,20,21)
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n/an/a 3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 4n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK2 (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-2


(Homo sapiens (Human))
BDBM50111384
PNG
(CHEMBL3604794)
Show SMILES Oc1c(F)cc(cc1F)-c1cnccc1-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
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n/an/a 4n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK3 (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50111384
PNG
(CHEMBL3604794)
Show SMILES Oc1c(F)cc(cc1F)-c1cnccc1-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
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n/an/a 5n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK2 (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50235342
PNG
(CHEMBL319467 | NU-6102)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 5n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-1


(Homo sapiens (Human))
BDBM50111384
PNG
(CHEMBL3604794)
Show SMILES Oc1c(F)cc(cc1F)-c1cnccc1-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
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n/an/a 6n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK1 (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235346
PNG
(CHEMBL4102518)
Show SMILES CCCOc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C14H16N6O3S/c1-2-7-23-13-11-12(17-8-16-11)19-14(20-13)18-9-3-5-10(6-4-9)24(15,21)22/h3-6,8H,2,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 8n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235347
PNG
(CHEMBL4078246)
Show SMILES CC(C)Oc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C14H16N6O3S/c1-8(2)23-13-11-12(17-7-16-11)19-14(20-13)18-9-3-5-10(6-4-9)24(15,21)22/h3-8H,1-2H3,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 10n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553217
PNG
(CHEMBL4761747)
Show SMILES CN(C)S(=O)(=O)Cc1cccc(Nc2nc(C#C)c3nc[nH]c3n2)c1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553212
PNG
(CHEMBL4763380)
Show SMILES CN1CCc2ccc(Nc3nc(C#C)c4nc[nH]c4n3)cc2C1=O
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-2


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 13n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK3 (unknown origin)


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-6


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 15n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK4 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK a substrate by [32P] gammaATP assay


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50564453
PNG
(CHEMBL4794096)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(cc23)C#N)c1C
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112316
BindingDB Entry DOI: 10.7270/Q2348Q5W
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50568111
PNG
(CHEMBL4878141 | US11851436, Compound A1-12)
Show SMILES COC(=O)CCc1ccc(cc1)-n1cnc2cnc(Nc3cc(F)c(O)c(F)c3)nc12
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235349
PNG
(CHEMBL4065402)
Show SMILES CC(C)[Si](C#Cc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12)(C(C)C)C(C)C
Show InChI InChI=1S/C22H30N6O2SSi/c1-14(2)32(15(3)4,16(5)6)12-11-19-20-21(25-13-24-20)28-22(27-19)26-17-7-9-18(10-8-17)31(23,29)30/h7-10,13-16H,1-6H3,(H2,23,29,30)(H2,24,25,26,27,28)
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n/an/a 17n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235336
PNG
(CHEMBL4085238)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)21-18-22-16-15(10-20-24-16)17(23-18)27-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 18n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553207
PNG
(CHEMBL4786783)
Show SMILES NC(=O)Cc1cccc(Nc2nc(C#C)c3nc[nH]c3n2)c1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human NEK2 by kinase-profiling analysis


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50568112
PNG
(CHEMBL4851452)
Show SMILES COC(=O)CCCc1ccc(cc1)-n1cnc2cnc(Nc3cc(F)c(O)c(F)c3)nc12
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PubMed
n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50568106
PNG
(CHEMBL4849660 | US11851436, Compound A1-4)
Show SMILES Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(CCN5CCOCC5)cc4)c3n2)cc1F
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-2


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 18n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK3 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK a substrate by [32P] gammaATP assay


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235354
PNG
(CHEMBL4069161)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(C3CC3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C14H14N6O2S/c15-23(21,22)10-5-3-9(4-6-10)18-14-19-11(8-1-2-8)12-13(20-14)17-7-16-12/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 19n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235344
PNG
(CHEMBL4086832)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC#C)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C14H12N6O3S/c1-2-7-23-13-11-12(17-8-16-11)19-14(20-13)18-9-3-5-10(6-4-9)24(15,21)22/h1,3-6,8H,7H2,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 19n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50564457
PNG
(CHEMBL4800500)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(CCO)cc23)c1C
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n/an/a 21n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112316
BindingDB Entry DOI: 10.7270/Q2348Q5W
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 23n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-A2


(Bos taurus)
BDBM50235345
PNG
(CHEMBL4105278)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C17H14N6O2S/c18-26(24,25)13-8-6-12(7-9-13)21-17-22-14(11-4-2-1-3-5-11)15-16(23-17)20-10-19-15/h1-10H,(H2,18,24,25)(H2,19,20,21,22,23)
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n/an/a 24n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 24n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK a substrate by [32P] gammaATP assay


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50568105
PNG
(CHEMBL4858455 | US11851436, Compound A1-3)
Show SMILES Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(cc4)N4CCOCC4)c3n2)cc1F
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50568114
PNG
(CHEMBL4857399)
Show SMILES Oc1c(F)cc(Nc2ncc3ccn(-c4ccc(cc4)N4CCOCC4)c3n2)cc1F
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n/an/a 26n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235337
PNG
(CHEMBL4062554)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C19H23N5O3S/c20-28(25,26)15-8-6-14(7-9-15)22-19-23-17-16(10-11-21-17)18(24-19)27-12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H2,20,25,26)(H2,21,22,23,24)
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n/an/a 26n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553200
PNG
(CHEMBL4796125)
Show SMILES CNC(=O)c1cccc(Nc2nc(C#C)c3nc[nH]c3n2)c1
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n/an/a 26n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235340
PNG
(CHEMBL4101626)
Show SMILES CCOc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C13H14N6O3S/c1-2-22-12-10-11(16-7-15-10)18-13(19-12)17-8-3-5-9(6-4-8)23(14,20)21/h3-7H,2H2,1H3,(H2,14,20,21)(H2,15,16,17,18,19)
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n/an/a 26n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-1


(Homo sapiens (Human))
BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 31n/an/an/an/an/an/a



University of Colorado Anschutz Medical Campus

Curated by ChEMBL


Assay Description
Inhibition of RSK1 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK a substrate by [32P] gammaATP assay


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115303
BindingDB Entry DOI: 10.7270/Q2XW4PCP
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50564458
PNG
(CHEMBL4788376)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(CCC#N)cc23)c1C
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n/an/a 32n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112316
BindingDB Entry DOI: 10.7270/Q2348Q5W
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50568115
PNG
(CHEMBL4864190)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1ccc2cnc(Nc3cc(F)c(O)c(F)c3)nc12
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n/an/a 35n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50564448
PNG
(CHEMBL4788980)
Show SMILES CCN(CC)CCCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
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n/an/a 39n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112316
BindingDB Entry DOI: 10.7270/Q2348Q5W
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235355
PNG
(CHEMBL4081027)
Show SMILES COc1cccc(c1)-c1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C18H16N6O3S/c1-27-13-4-2-3-11(9-13)15-16-17(21-10-20-16)24-18(23-15)22-12-5-7-14(8-6-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 39n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553205
PNG
(CHEMBL4743876)
Show SMILES CC(=O)Nc1cccc(Nc2nc(C#C)c3nc[nH]c3n2)c1
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n/an/a 39n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553213
PNG
(CHEMBL4779487)
Show SMILES CN1Cc2cc(Nc3nc(C#C)c4nc[nH]c4n3)ccc2CC1=O
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n/an/a 42n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235334
PNG
(CHEMBL4070391)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(c3)-c3ccccc3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29)
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n/an/a 44n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50564449
PNG
(CHEMBL4779166)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3cc(F)ccc23)c1C
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n/an/a 49n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112316
BindingDB Entry DOI: 10.7270/Q2348Q5W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553201
PNG
(CHEMBL4775990)
Show SMILES CN(C)C(=O)c1cccc(Nc2nc(C#C)c3nc[nH]c3n2)c1
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Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM4817
PNG
(N-[2-(dimethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo...)
Show SMILES CN(C)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C20H23FN4O2/c1-11-17(23-12(2)18(11)20(27)22-7-8-25(3)4)10-15-14-9-13(21)5-6-16(14)24-19(15)26/h5-6,9-10,23H,7-8H2,1-4H3,(H,22,27)(H,24,26)/b15-10-
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TBA

Assay Description
Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112316
BindingDB Entry DOI: 10.7270/Q2348Q5W
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235356
PNG
(CHEMBL4097571)
Show SMILES COc1ccc(cc1)-c1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C18H16N6O3S/c1-27-13-6-2-11(3-7-13)15-16-17(21-10-20-16)24-18(23-15)22-12-4-8-14(9-5-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 52n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50568104
PNG
(CHEMBL4858257 | US11851436, Compound A1-2)
Show SMILES CC(C)CCn1cnc2cnc(Nc3cc(F)c(O)c(F)c3)nc12
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 56n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116220
BindingDB Entry DOI: 10.7270/Q2H70KKB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553215
PNG
(CHEMBL4783060)
Show SMILES CS(=O)(=O)Cc1cccc(Nc2nc(C#C)c3nc[nH]c3n2)c1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 57n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50553198
PNG
(CHEMBL4796754)
Show SMILES CN(C)C(=O)Cc1ccc(Nc2nc(C#C)c3nc[nH]c3n2)cc1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 57n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphoryl...


Citation and Details

Article DOI: 10.1039/d0md00074d
BindingDB Entry DOI: 10.7270/Q2P272RV
More data for this
Ligand-Target Pair
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