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Compile Data Set for Download or QSAR

Found 626 hits with Last Name = 'cutler' and Initial = 'g'   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50491190
PNG
(CHEMBL2375656)
Show SMILES COc1cc(O)c2c(CC(=O)CCCC(=O)CCC[C@@H](C)OC2=O)c1 |r|
Show InChI InChI=1S/C19H24O6/c1-12-5-3-6-14(20)7-4-8-15(21)9-13-10-16(24-2)11-17(22)18(13)19(23)25-12/h10-12,22H,3-9H2,1-2H3/t12-/m1/s1
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7.31E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]-enkephalin from human delta opioid receptor transfected in CHOK1 cells after 60 mins


J Nat Prod 76: 824-8 (2013)


Article DOI: 10.1021/np300653d
BindingDB Entry DOI: 10.7270/Q2W95D30
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591075
PNG
(CHEMBL5200118)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(CCS(C)(=O)=O)c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591046
PNG
(CHEMBL5202342)
Show SMILES Brc1nn(-c2ccc3ncccc3c2)c2nc(Nc3cnn(c3)C3CCNCC3)ncc12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591066
PNG
(CHEMBL5190023)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(cc3)-c3nnc(C)s3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50026849
PNG
(CHEMBL1957231)
Show SMILES COc1ccc(cc1Cl)-c1ocnc1C(=O)NCc1ccn2ccnc2c1
Show InChI InChI=1S/C19H15ClN4O3/c1-26-15-3-2-13(9-14(15)20)18-17(23-11-27-18)19(25)22-10-12-4-6-24-7-5-21-16(24)8-12/h2-9,11H,10H2,1H3,(H,22,25)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay


Bioorg Med Chem Lett 22: 1989-94 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.034
BindingDB Entry DOI: 10.7270/Q2ZP46KT
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591054
PNG
(CHEMBL5179922)
Show SMILES COCCNC(=O)[C@@H]1CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc4ncccc4c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591045
PNG
(CHEMBL5209076)
Show SMILES Clc1nn(-c2ccc3ncccc3c2)c2nc(Nc3cnn(c3)C3CCNCC3)ncc12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50418989
PNG
(CHEMBL1809113)
Show SMILES Fc1ccc(cc1-c1c[nH]c(=O)c2cc(sc12)-c1ccncc1)C#N
Show InChI InChI=1S/C19H10FN3OS/c20-16-2-1-11(9-21)7-13(16)15-10-23-19(24)14-8-17(25-18(14)15)12-3-5-22-6-4-12/h1-8,10H,(H,23,24)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4823-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.050
BindingDB Entry DOI: 10.7270/Q2GB2598
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50545768
PNG
(CHEMBL4641127)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCNC(C)=O)C1 |r|
Show InChI InChI=1S/C26H33Cl2N7O/c1-16-25-26(35(32-16)17(2)22-7-6-21(27)11-23(22)28)31-24(12-30-25)34-14-20(15-34)19-5-4-9-33(13-19)10-8-29-18(3)36/h6-7,11-12,17,19-20H,4-5,8-10,13-15H2,1-3H3,(H,29,36)/t17-,19+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...


J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50418990
PNG
(CHEMBL1809114)
Show SMILES O=c1[nH]cc(-c2ccc3OCCOc3c2)c2sc(cc12)-c1ccncc1
Show InChI InChI=1S/C20H14N2O3S/c23-20-14-10-18(12-3-5-21-6-4-12)26-19(14)15(11-22-20)13-1-2-16-17(9-13)25-8-7-24-16/h1-6,9-11H,7-8H2,(H,22,23)
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n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4823-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.050
BindingDB Entry DOI: 10.7270/Q2GB2598
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50418169
PNG
(CHEMBL1761516)
Show SMILES CCc1ccc(cc1)-c1cc(C(N)=O)c(NC(N)=O)s1
Show InChI InChI=1S/C14H15N3O2S/c1-2-8-3-5-9(6-4-8)11-7-10(12(15)18)13(20-11)17-14(16)19/h3-7H,2H2,1H3,(H2,15,18)(H3,16,17,19)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50545779
PNG
(CHEMBL4642563)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C24H29Cl2N7O2/c1-14(18-5-4-17(25)9-19(18)26)33-24-22(21(30-33)23(27)35)28-10-20(29-24)32-12-16(13-32)15-3-2-6-31(11-15)7-8-34/h4-5,9-10,14-16,34H,2-3,6-8,11-13H2,1H3,(H2,27,35)/t14-,15+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...


J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591079
PNG
(CHEMBL5196751)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(c3)C#N)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591070
PNG
(CHEMBL5208600)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(F)c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50545782
PNG
(CHEMBL4637695)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)N(C)C)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C26H33Cl2N7O2/c1-16(20-7-6-19(27)11-21(20)28)35-25-23(24(31-35)26(37)32(2)3)29-12-22(30-25)34-14-18(15-34)17-5-4-8-33(13-17)9-10-36/h6-7,11-12,16-18,36H,4-5,8-10,13-15H2,1-3H3/t16-,17+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...


J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591075
PNG
(CHEMBL5200118)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(CCS(C)(=O)=O)c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591081
PNG
(CHEMBL5193210)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(CCC#N)c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50418991
PNG
(CHEMBL1809115)
Show SMILES O=c1[nH]cc(-c2cccc(CC#N)c2)c2sc(cc12)-c1ccncc1
Show InChI InChI=1S/C20H13N3OS/c21-7-4-13-2-1-3-15(10-13)17-12-23-20(24)16-11-18(25-19(16)17)14-5-8-22-9-6-14/h1-3,5-6,8-12H,4H2,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4823-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.050
BindingDB Entry DOI: 10.7270/Q2GB2598
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50418992
PNG
(CHEMBL1809116)
Show SMILES Clc1cccc(n1)-c1c[nH]c(=O)c2cc(sc12)-c1ccncc1
Show InChI InChI=1S/C17H10ClN3OS/c18-15-3-1-2-13(21-15)12-9-20-17(22)11-8-14(23-16(11)12)10-4-6-19-7-5-10/h1-9H,(H,20,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4823-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.050
BindingDB Entry DOI: 10.7270/Q2GB2598
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591044
PNG
(CHEMBL5202445)
Show SMILES Cc1nn(-c2ccc3ncccc3c2)c2nc(Nc3cnn(c3)C3CCNCC3)ncc12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50418987
PNG
(CHEMBL1809110)
Show SMILES O=c1[nH]cc(-c2ccc(cc2)N2CCOCC2)c2sc(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C20H18N4O2S/c25-20-16-9-18(14-10-22-23-11-14)27-19(16)17(12-21-20)13-1-3-15(4-2-13)24-5-7-26-8-6-24/h1-4,9-12H,5-8H2,(H,21,25)(H,22,23)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay


Bioorg Med Chem Lett 21: 4823-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.050
BindingDB Entry DOI: 10.7270/Q2GB2598
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50418998
PNG
(CHEMBL1809117)
Show SMILES O=c1[nH]cc(-c2cscc2C#N)c2sc(cc12)-c1ccncc1
Show InChI InChI=1S/C17H9N3OS2/c18-6-11-8-22-9-14(11)13-7-20-17(21)12-5-15(23-16(12)13)10-1-3-19-4-2-10/h1-5,7-9H,(H,20,21)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4823-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.050
BindingDB Entry DOI: 10.7270/Q2GB2598
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50418165
PNG
(CHEMBL1761512)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O3S/c1-2-12-30(28,29)26-10-8-17(9-11-26)21-15-25-22-19(21)13-18(14-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,13-15,17,25H,2,8-12H2,1H3,(H2,24,27)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50395539
PNG
(CHEMBL483165)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C19H21N3O4S2/c1-13-12-18-17(6-9-20-19(18)21-13)14-2-4-16(5-3-14)28(25,26)22-15-7-10-27(23,24)11-8-15/h2-6,9,12,15,22H,7-8,10-11H2,1H3,(H,20,21)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50026867
PNG
(CHEMBL1957091)
Show SMILES COc1ccc(cc1Cl)-c1ocnc1C(=O)NCc1ccncc1
Show InChI InChI=1S/C17H14ClN3O3/c1-23-14-3-2-12(8-13(14)18)16-15(21-10-24-16)17(22)20-9-11-4-6-19-7-5-11/h2-8,10H,9H2,1H3,(H,20,22)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay


Bioorg Med Chem Lett 22: 1989-94 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.034
BindingDB Entry DOI: 10.7270/Q2ZP46KT
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591077
PNG
(CHEMBL5201930)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(CCN)c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591065
PNG
(CHEMBL5170361)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(cc3)-c3nnc(C)o3)c2n1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591066
PNG
(CHEMBL5190023)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(cc3)-c3nnc(C)s3)c2n1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591065
PNG
(CHEMBL5170361)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(cc3)-c3nnc(C)o3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50413883
PNG
(CHEMBL520473)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(NS(=O)(=O)CCN)cc1
Show InChI InChI=1S/C16H18N4O2S/c1-11-10-15-14(6-8-18-16(15)19-11)12-2-4-13(5-3-12)20-23(21,22)9-7-17/h2-6,8,10,20H,7,9,17H2,1H3,(H,18,19)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591072
PNG
(CHEMBL5172690)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(CCO)c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591064
PNG
(CHEMBL5199369)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc4ncccc4c3)c2n1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50545769
PNG
(CHEMBL4645325)
Show SMILES CC(C)C(=O)NCCN1CCC[C@@H](C1)C1CN(C1)c1cnc2c(C)nn([C@H](C)c3ccc(Cl)cc3Cl)c2n1 |r|
Show InChI InChI=1S/C28H37Cl2N7O/c1-17(2)28(38)31-9-11-35-10-5-6-20(14-35)21-15-36(16-21)25-13-32-26-18(3)34-37(27(26)33-25)19(4)23-8-7-22(29)12-24(23)30/h7-8,12-13,17,19-21H,5-6,9-11,14-16H2,1-4H3,(H,31,38)/t19-,20+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...


J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50418986
PNG
(CHEMBL1809109)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c[nH]c(=O)c2cc(sc12)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H16N4O3S2/c1-30(27,28)25-13-4-2-3-12(9-13)17-11-24-21(26)16-10-18(29-19(16)17)14-5-7-22-20-15(14)6-8-23-20/h2-11,25H,1H3,(H,22,23)(H,24,26)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay


Bioorg Med Chem Lett 21: 4823-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.050
BindingDB Entry DOI: 10.7270/Q2GB2598
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50418166
PNG
(CHEMBL1761513)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)c1c[nH]c2c(cc(cc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C23H27N3O3S/c1-15(2)30(28,29)26-10-8-17(9-11-26)21-14-25-22-19(21)12-18(13-20(22)23(24)27)16-6-4-3-5-7-16/h3-7,12-15,17,25H,8-11H2,1-2H3,(H2,24,27)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50230828
PNG
(5-(4-fluorophenyl)-2-ureidothiophene-3-carboxamide...)
Show SMILES NC(=O)Nc1sc(cc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 21: 2255-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.107
BindingDB Entry DOI: 10.7270/Q2GF0VS3
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50413871
PNG
(CHEMBL473080 | D3RKN_32)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C15H16N4O2S/c16-7-10-19-22(20,21)12-3-1-11(2-4-12)13-5-8-17-15-14(13)6-9-18-15/h1-6,8-9,19H,7,10,16H2,(H,17,18)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ROCK1


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50413881
PNG
(CHEMBL519965)
Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(CC(N)=O)cc12
Show InChI InChI=1S/C17H19N5O3S/c18-6-8-21-26(24,25)13-3-1-11(2-4-13)14-5-7-20-17-15(14)9-12(22-17)10-16(19)23/h1-5,7,9,21H,6,8,10,18H2,(H2,19,23)(H,20,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50413882
PNG
(CHEMBL482747)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H18N4O2S/c1-11-10-15-14(6-8-18-16(15)20-11)12-2-4-13(5-3-12)23(21,22)19-9-7-17/h2-6,8,10,19H,7,9,17H2,1H3,(H,18,20)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50395528
PNG
(CHEMBL483557)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NCCO
Show InChI InChI=1S/C16H17N3O3S/c1-11-10-15-14(6-7-17-16(15)19-11)12-2-4-13(5-3-12)23(21,22)18-8-9-20/h2-7,10,18,20H,8-9H2,1H3,(H,17,19)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50395539
PNG
(CHEMBL483165)
Show SMILES Cc1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C19H21N3O4S2/c1-13-12-18-17(6-9-20-19(18)21-13)14-2-4-16(5-3-14)28(25,26)22-15-7-10-27(23,24)11-8-15/h2-6,9,12,15,22H,7-8,10-11H2,1H3,(H,20,21)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2


Bioorg Med Chem Lett 19: 2504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.034
BindingDB Entry DOI: 10.7270/Q2GF0VRN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50026830
PNG
(CHEMBL1957102)
Show SMILES COc1ccc(cc1Cl)-c1ocnc1C(=O)NCc1ccnc(Cl)c1
Show InChI InChI=1S/C17H13Cl2N3O3/c1-24-13-3-2-11(7-12(13)18)16-15(22-9-25-16)17(23)21-8-10-4-5-20-14(19)6-10/h2-7,9H,8H2,1H3,(H,21,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay


Bioorg Med Chem Lett 22: 1989-94 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.034
BindingDB Entry DOI: 10.7270/Q2ZP46KT
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50026837
PNG
(CHEMBL1957228)
Show SMILES COc1ccc(cc1Cl)-c1ocnc1C(=O)NCc1ccnnc1
Show InChI InChI=1S/C16H13ClN4O3/c1-23-13-3-2-11(6-12(13)17)15-14(19-9-24-15)16(22)18-7-10-4-5-20-21-8-10/h2-6,8-9H,7H2,1H3,(H,18,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay


Bioorg Med Chem Lett 22: 1989-94 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.034
BindingDB Entry DOI: 10.7270/Q2ZP46KT
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50026862
PNG
(CHEMBL1957230)
Show SMILES COc1ccc(cc1Cl)-c1ocnc1C(=O)NCCc1ccncc1
Show InChI InChI=1S/C18H16ClN3O3/c1-24-15-3-2-13(10-14(15)19)17-16(22-11-25-17)18(23)21-9-6-12-4-7-20-8-5-12/h2-5,7-8,10-11H,6,9H2,1H3,(H,21,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of GSK3-beta by AlphaLISA assay


Bioorg Med Chem Lett 22: 1989-94 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.034
BindingDB Entry DOI: 10.7270/Q2ZP46KT
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591054
PNG
(CHEMBL5179922)
Show SMILES COCCNC(=O)[C@@H]1CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc4ncccc4c3)c2n1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50545771
PNG
(CHEMBL4639600)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(Cc2cnc[nH]2)C1 |r|
Show InChI InChI=1S/C26H27Cl2N9/c1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20/h4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32)/t16-,17+/m1/s1
UniProtKB/SwissProt

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UniChem
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n/an/a 21n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...


J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591063
PNG
(CHEMBL5180017)
Show SMILES CNC(=O)[C@@H]1CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc4ncccc4c3)c2n1 |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591059
PNG
(CHEMBL5195519)
Show SMILES Brc1nn(-c2ccc3ncccc3c2)c2nc(N[C@@H]3CC[C@H](C3)c3ncc[nH]3)ncc12 |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))
BDBM50591064
PNG
(CHEMBL5199369)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc4ncccc4c3)c2n1 |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50545778
PNG
(CHEMBL4637143)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C24H27Cl2N7O/c1-15(19-5-4-18(25)9-20(19)26)33-24-23(21(10-27)30-33)28-11-22(29-24)32-13-17(14-32)16-3-2-6-31(12-16)7-8-34/h4-5,9,11,15-17,34H,2-3,6-8,12-14H2,1H3/t15-,16+/m1/s1
UniProtKB/SwissProt

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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...


J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
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