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Compile Data Set for Download or QSAR

Found 19 hits from Aureus Pharma   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM16015
PNG
(CHEMBL252967 | N-cyclopropyl-4-[4-(3,4-dichlorophe...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCN(C)CC1
Show InChI InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
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n/an/a 1.60n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211306
PNG
(4-(6-(2-chlorophenylamino)-1H-indazol-3-yl)-N-(2-(...)
Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-c1n[nH]c2cc(Nc3ccccc3Cl)ccc12
Show InChI InChI=1S/C24H24ClN5O/c1-30(2)14-13-26-24(31)17-9-7-16(8-10-17)23-19-12-11-18(15-22(19)28-29-23)27-21-6-4-3-5-20(21)25/h3-12,15,27H,13-14H2,1-2H3,(H,26,31)(H,28,29)
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n/an/a 1.90n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211299
PNG
((3S)-N-(4-(2-(4-fluorophenylamino)pyridin-4-yl)pyr...)
Show SMILES Fc1ccc(Nc2cc(ccn2)-c2ccnc(NC(=O)[C@H]3CCOC3)c2)cc1
Show InChI InChI=1S/C21H19FN4O2/c22-17-1-3-18(4-2-17)25-19-11-14(5-8-23-19)15-6-9-24-20(12-15)26-21(27)16-7-10-28-13-16/h1-6,8-9,11-12,16H,7,10,13H2,(H,23,25)(H,24,26,27)/t16-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50169995
PNG
(2-(2-(4-methoxyphenethylamino)pyrimidin-4-yl)-2-(b...)
Show SMILES COc1ccc(CCNc2nccc(n2)C(C#N)c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C22H19N5OS/c1-28-16-8-6-15(7-9-16)10-12-24-22-25-13-11-18(27-22)17(14-23)21-26-19-4-2-3-5-20(19)29-21/h2-9,11,13,17H,10,12H2,1H3,(H,24,25,27)
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n/an/a 3.10n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211300
PNG
(4-((S)-5-((1H-imidazol-1-yl)methyl)-2-(4-fluorophe...)
Show SMILES Fc1ccc(cc1)-c1nc2CC[C@@H](Cn3ccnc3)n2c1-c1ccnc(NC2CCC2)n1
Show InChI InChI=1S/C24H24FN7/c25-17-6-4-16(5-7-17)22-23(20-10-11-27-24(29-20)28-18-2-1-3-18)32-19(8-9-21(32)30-22)14-31-13-12-26-15-31/h4-7,10-13,15,18-19H,1-3,8-9,14H2,(H,27,28,29)/t19-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50178848
PNG
(CHEMBL205672 | N-(4-fluorophenyl)-4-(2-(4-fluoroph...)
Show SMILES Fc1ccc(Nc2cc(ccn2)-c2ccnc(Nc3ccc(F)cc3)c2)cc1
Show InChI InChI=1S/C22H16F2N4/c23-17-1-5-19(6-2-17)27-21-13-15(9-11-25-21)16-10-12-26-22(14-16)28-20-7-3-18(24)4-8-20/h1-14H,(H,25,27)(H,26,28)
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n/an/a 17n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50178844
PNG
(5-methyl-N-(4-(2-(phenylamino)pyridin-4-yl)pyridin...)
Show SMILES Cc1cnc(cn1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccccc2)c1
Show InChI InChI=1S/C22H18N6O/c1-15-13-26-19(14-25-15)22(29)28-21-12-17(8-10-24-21)16-7-9-23-20(11-16)27-18-5-3-2-4-6-18/h2-14H,1H3,(H,23,27)(H,24,28,29)
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n/an/a 33n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50169985
PNG
(4-(2-(4-(benzo[d]thiazol-2(3H)-ylidene(cyano)methy...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nccc(n2)C(C#N)c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C21H18N6O2S2/c22-13-16(20-26-18-3-1-2-4-19(18)30-20)17-10-12-25-21(27-17)24-11-9-14-5-7-15(8-6-14)31(23,28)29/h1-8,10,12,16H,9,11H2,(H2,23,28,29)(H,24,25,27)
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n/an/a 41n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211298
PNG
(CHEMBL400054 | N-(3-(benzo[b]thiophen-2-yl)-1H-ind...)
Show SMILES O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4s3)c2c1)C1CCOC1
Show InChI InChI=1S/C20H17N3O2S/c24-20(13-7-8-25-11-13)21-14-5-6-16-15(10-14)19(23-22-16)18-9-12-3-1-2-4-17(12)26-18/h1-6,9-10,13H,7-8,11H2,(H,21,24)(H,22,23)
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n/an/a 52n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50169998
PNG
(CHEMBL191581 | CHEMBL254651 | [3H-Benzothiazol-(2Z...)
Show SMILES N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cnc[nH]2)n1
Show InChI InChI=1S/C18H15N7S/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12/h1-4,6,8,10-11,13H,5,7H2,(H,20,23)(H,21,22,25)
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n/an/a 70n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50169959
PNG
(2-(benzo[d]thiazol-2(3H)-ylidene)-2-(2-(2-(pyridin...)
Show SMILES N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cccnc2)n1
Show InChI InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)
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n/an/a 70n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50158551
PNG
(CHEMBL383955 | N-((5-(4-(1H-benzo[d][1,2,3]triazol...)
Show SMILES Clc1ccc(cc1)C(=O)NCc1ccc(s1)S(=O)(=O)N1CCC(CC1)n1nnc2ccccc12
Show InChI InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30)
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n/an/a 150n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211302
PNG
(5a,10c-Dihydro-2H-dibenzo[cd,g]indazol-6-one | CHE...)
Show SMILES Oc1c2cccc3[nH][nH]c(c23)c2ccccc12
Show InChI InChI=1S/C14H10N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,15-17H
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n/an/a 190n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211303
PNG
((2-Methoxy-phenyl)-(3-phenyl-1H-indazol-6-yl)-amin...)
Show SMILES COc1ccccc1Nc1ccc2c(n[nH]c2c1)-c1ccccc1
Show InChI InChI=1S/C20H17N3O/c1-24-19-10-6-5-9-17(19)21-15-11-12-16-18(13-15)22-23-20(16)14-7-3-2-4-8-14/h2-13,21H,1H3,(H,22,23)
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n/an/a 202n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211305
PNG
(5-amino-5aH-anthra[9,1-cd]isothiazol-6(13H)-one | ...)
Show SMILES NC1=C2C3C(SN=C3c3ccccc3C2=O)=CC1
Show InChI InChI=1S/C14H10N2OS/c15-9-5-6-10-12-11(9)14(17)8-4-2-1-3-7(8)13(12)16-18-10/h1-4,6,12H,5,15H2
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n/an/a 400n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211297
PNG
(11-(3,5-bis(sulfooxy)phenyl)undecan-4-yl 2,4-dihyd...)
Show SMILES CCCCCCCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(OS(O)(=O)=O)cc(OS(O)(=O)=O)c1
Show InChI InChI=1S/C35H54O12S2/c1-3-5-6-7-8-9-10-13-16-20-28-24-29(36)25-33(37)34(28)35(38)45-30(18-4-2)21-17-14-11-12-15-19-27-22-31(46-48(39,40)41)26-32(23-27)47-49(42,43)44/h22-26,30,36-37H,3-21H2,1-2H3,(H,39,40,41)(H,42,43,44)
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n/an/a 500n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50178826
PNG
(CHEMBL437706 | N-(2-methoxyphenyl)-4-(2-(2-methoxy...)
Show SMILES COc1ccccc1Nc1cc(ccn1)-c1ccnc(Nc2ccccc2OC)c1
Show InChI InChI=1S/C24H22N4O2/c1-29-21-9-5-3-7-19(21)27-23-15-17(11-13-25-23)18-12-14-26-24(16-18)28-20-8-4-6-10-22(20)30-2/h3-16H,1-2H3,(H,25,27)(H,26,28)
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n/an/a 528n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM16017
PNG
(4-(2,7-phenanthrolin-9-yl)phenol | 4-(2=7-phenantr...)
Show SMILES Oc1ccc(cc1)-c1cnc2ccc3ccncc3c2c1
Show InChI InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H
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n/an/a 590n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50211304
PNG
(2-(benzo[d]thiazol-2-yl)-2-(2-(methylamino)pyrimid...)
Show SMILES CNc1nccc(n1)C(C#N)c1nc2ccccc2s1
Show InChI InChI=1S/C14H11N5S/c1-16-14-17-7-6-10(19-14)9(8-15)13-18-11-4-2-3-5-12(11)20-13/h2-7,9H,1H3,(H,16,17,19)
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n/an/a 950n/an/an/an/an/an/a



Aureus Pharma

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 15: 4256-64 (2007)


Article DOI: 10.1016/j.bmc.2007.03.062
BindingDB Entry DOI: 10.7270/Q2T43SSD
More data for this
Ligand-Target Pair