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Compile Data Set for Download or QSAR

Found 165 hits with Last Name = 'koblish' and Initial = 'hk'   
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
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300312
PNG
(4-amino-1,2,5-oxadiazole-3-carboximidamide | CHEMB...)
Show SMILES Nc1nonc1C(NO)=NCc1ccccc1
Show InChI InChI=1S/C10H11N5O2/c11-9-8(14-17-15-9)10(13-16)12-6-7-4-2-1-3-5-7/h1-5,16H,6H2,(H2,11,15)(H,12,13)
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1.10E+3n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spec...


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300305
PNG
(4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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3.40E+4n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Competitive inhibition of IDO1 (unknown origin)


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14192
PNG
(3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}a...)
Show SMILES OC(=O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
Show InChI InChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22)
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n/an/a 0.600n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 0.600n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14208
PNG
(3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-...)
Show SMILES OC(=O)c1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
Show InChI InChI=1S/C18H13N5O2/c24-17(25)12-4-3-5-14(10-12)21-18-20-11-13-7-9-23(16(13)22-18)15-6-1-2-8-19-15/h1-11H,(H,24,25)(H,20,21,22)
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n/an/a 0.600n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14209
PNG
(4-(4-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin...)
Show SMILES O=S1(=O)CCN(CC1)c1ccc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc1
Show InChI InChI=1S/C21H20N6O2S/c28-30(29)13-11-26(12-14-30)18-6-4-17(5-7-18)24-21-23-15-16-8-10-27(20(16)25-21)19-3-1-2-9-22-19/h1-10,15H,11-14H2,(H,23,24,25)
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n/an/a 0.800n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM14209
PNG
(4-(4-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin...)
Show SMILES O=S1(=O)CCN(CC1)c1ccc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc1
Show InChI InChI=1S/C21H20N6O2S/c28-30(29)13-11-26(12-14-30)18-6-4-17(5-7-18)24-21-23-15-16-8-10-27(20(16)25-21)19-3-1-2-9-22-19/h1-10,15H,11-14H2,(H,23,24,25)
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n/an/a<1n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of poly(Glu:Tyr) by purified recombinant human FLT3. The extent of phospho...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14201
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-phenyl-7H-p...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
Show InChI InChI=1S/C23H24N6/c1-27-12-14-28(15-13-27)21-9-5-6-19(16-21)25-23-24-17-18-10-11-29(22(18)26-23)20-7-3-2-4-8-20/h2-11,16-17H,12-15H2,1H3,(H,24,25,26)
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n/an/a 3n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14207
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-2-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
Show InChI InChI=1S/C22H23N7/c1-27-11-13-28(14-12-27)19-6-4-5-18(15-19)25-22-24-16-17-8-10-29(21(17)26-22)20-7-2-3-9-23-20/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)
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n/an/a 5n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14203
PNG
(7-(3-methoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)p...)
Show SMILES COc1cccc(c1)-n1ccc2cnc(Nc3cccc(c3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C24H26N6O/c1-28-11-13-29(14-12-28)20-6-3-5-19(15-20)26-24-25-17-18-9-10-30(23(18)27-24)21-7-4-8-22(16-21)31-2/h3-10,15-17H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 6n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14191
PNG
(N-{7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}-4...)
Show SMILES COCCN1CCN(CC1)Nc1ncc2ccn(C3CCCCC3)c2n1
Show InChI InChI=1S/C19H30N6O/c1-26-14-13-23-9-11-24(12-10-23)22-19-20-15-16-7-8-25(18(16)21-19)17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14H2,1H3,(H,20,21,22)
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n/an/a 6n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50126143
PNG
(EPACADOSTAT | Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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n/an/a 7.40n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14197
PNG
(7-(3-methanesulfonylphenyl)-N-[4-(4-methylpiperazi...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4cccc(c4)S(C)(=O)=O)c3n2)cc1
Show InChI InChI=1S/C24H26N6O2S/c1-28-12-14-29(15-13-28)20-8-6-19(7-9-20)26-24-25-17-18-10-11-30(23(18)27-24)21-4-3-5-22(16-21)33(2,31)32/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
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n/an/a 9n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14200
PNG
(7-(3-methanesulfonylphenyl)-N-[3-(4-methylpiperazi...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccc(c4)S(C)(=O)=O)c3n2)c1
Show InChI InChI=1S/C24H26N6O2S/c1-28-11-13-29(14-12-28)20-6-3-5-19(15-20)26-24-25-17-18-9-10-30(23(18)27-24)21-7-4-8-22(16-21)33(2,31)32/h3-10,15-17H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 10n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300306
PNG
(4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Br)c1
Show InChI InChI=1S/C9H7BrFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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n/an/a 10n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50233431
PNG
(CHEMBL3979473 | US9789094, 5)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Cl)c1)=N\O
Show InChI InChI=1S/C11H13ClFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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n/an/a 11n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14205
PNG
(3-(2-{[3-(4-methylpiperazin-1-yl)phenyl]amino}-7H-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccc(c4)C(N)=O)c3n2)c1
Show InChI InChI=1S/C24H25N7O/c1-29-10-12-30(13-11-29)20-6-3-5-19(15-20)27-24-26-16-18-8-9-31(23(18)28-24)21-7-2-4-17(14-21)22(25)32/h2-9,14-16H,10-13H2,1H3,(H2,25,32)(H,26,27,28)
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n/an/a 11n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14193
PNG
(4-[4-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-y...)
Show SMILES O=S1(=O)CCN(CC1)c1ccc(Nc2ncc3ccn(C4CCCCC4)c3n2)cc1
Show InChI InChI=1S/C22H27N5O2S/c28-30(29)14-12-26(13-15-30)19-8-6-18(7-9-19)24-22-23-16-17-10-11-27(21(17)25-22)20-4-2-1-3-5-20/h6-11,16,20H,1-5,12-15H2,(H,23,24,25)
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n/an/a 12n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14199
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccnc4)c3n2)c1
Show InChI InChI=1S/C22H23N7/c1-27-10-12-28(13-11-27)19-5-2-4-18(14-19)25-22-24-15-17-7-9-29(21(17)26-22)20-6-3-8-23-16-20/h2-9,14-16H,10-13H2,1H3,(H,24,25,26)
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n/an/a 12n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300306
PNG
(4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Br)c1
Show InChI InChI=1S/C9H7BrFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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n/an/a 12n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14196
PNG
(N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4cccnc4)c3n2)cc1
Show InChI InChI=1S/C22H23N7/c1-27-11-13-28(14-12-27)19-6-4-18(5-7-19)25-22-24-15-17-8-10-29(21(17)26-22)20-3-2-9-23-16-20/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)
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n/an/a 13n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14202
PNG
(3-(2-{[3-(4-methylpiperazin-1-yl)phenyl]amino}-7H-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccc(c4)C#N)c3n2)c1
Show InChI InChI=1S/C24H23N7/c1-29-10-12-30(13-11-29)21-6-3-5-20(15-21)27-24-26-17-19-8-9-31(23(19)28-24)22-7-2-4-18(14-22)16-25/h2-9,14-15,17H,10-13H2,1H3,(H,26,27,28)
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n/an/a 13n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50233424
PNG
(CHEMBL4076756)
Show SMILES CNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C10H9BrFN5O2/c1-13-9-8(16-19-17-9)10(15-18)14-5-2-3-7(12)6(11)4-5/h2-4,18H,1H3,(H,13,17)(H,14,15)
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n/an/a 14n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50233430
PNG
(CHEMBL3955791)
Show SMILES CS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C12H14BrFN6O4S/c1-25(22,23)16-5-4-15-11-10(19-24-20-11)12(18-21)17-7-2-3-9(14)8(13)6-7/h2-3,6,16,21H,4-5H2,1H3,(H,15,20)(H,17,18)
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n/an/a 16n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300299
PNG
(4-Amino-N-(3-bromophenyl)-N'-hydroxy-1,2,5-oxadiaz...)
Show SMILES Nc1nonc1C(NO)=Nc1cccc(Br)c1
Show InChI InChI=1S/C9H8BrN5O2/c10-5-2-1-3-6(4-5)12-9(13-16)7-8(11)15-17-14-7/h1-4,16H,(H2,11,15)(H,12,13)
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n/an/a 17n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50233429
PNG
(CHEMBL4083203)
Show SMILES CC(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C13H14BrFN6O3/c1-7(22)16-4-5-17-12-11(20-24-21-12)13(19-23)18-8-2-3-10(15)9(14)6-8/h2-3,6,23H,4-5H2,1H3,(H,16,22)(H,17,21)(H,18,19)
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n/an/a 17n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14198
PNG
(7-(2,3-dihydro-1H-inden-2-yl)-N-[4-(4-methylpipera...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4Cc5ccccc5C4)c3n2)cc1
Show InChI InChI=1S/C26H28N6/c1-30-12-14-31(15-13-30)23-8-6-22(7-9-23)28-26-27-18-21-10-11-32(25(21)29-26)24-16-19-4-2-3-5-20(19)17-24/h2-11,18,24H,12-17H2,1H3,(H,27,28,29)
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n/an/a 18n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14195
PNG
(7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)p...)
Show SMILES COc1cccc(c1)-n1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C24H26N6O/c1-28-12-14-29(15-13-28)20-8-6-19(7-9-20)26-24-25-17-18-10-11-30(23(18)27-24)21-4-3-5-22(16-21)31-2/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
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n/an/a 18n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300305
PNG
(4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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n/an/a 19n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300305
PNG
(4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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n/an/a 19n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300296
PNG
(4-Amino-N-(3-chlorophenyl)-N'-hydroxy-1,2,5-oxadia...)
Show SMILES Nc1nonc1C(NO)=Nc1cccc(Cl)c1
Show InChI InChI=1S/C9H8ClN5O2/c10-5-2-1-3-6(4-5)12-9(13-16)7-8(11)15-17-14-7/h1-4,16H,(H2,11,15)(H,12,13)
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n/an/a 19n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50233428
PNG
(CHEMBL4072733)
Show SMILES OCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H11BrFN5O3/c12-7-5-6(1-2-8(7)13)15-11(16-20)9-10(14-3-4-19)18-21-17-9/h1-2,5,19-20H,3-4H2,(H,14,18)(H,15,16)
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n/an/a 22n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14204
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-[3-(propan-...)
Show SMILES CC(C)c1cccc(c1)-n1ccc2cnc(Nc3cccc(c3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C26H30N6/c1-19(2)20-6-4-9-24(16-20)32-11-10-21-18-27-26(29-25(21)32)28-22-7-5-8-23(17-22)31-14-12-30(3)13-15-31/h4-11,16-19H,12-15H2,1-3H3,(H,27,28,29)
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n/an/a 29n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM14194
PNG
(7-{bicyclo[2.2.1]heptan-2-yl}-N-[4-(4-methylpipera...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4CC5CCC4C5)c3n2)cc1
Show InChI InChI=1/C24H30N6/c1-28-10-12-29(13-11-28)21-6-4-20(5-7-21)26-24-25-16-19-8-9-30(23(19)27-24)22-15-17-2-3-18(22)14-17/h4-9,16-18,22H,2-3,10-15H2,1H3,(H,25,26,27)
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n/an/a 29n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM14189
PNG
(7-cyclohexyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4CCCCC4)c3n2)cc1
Show InChI InChI=1S/C23H30N6/c1-27-13-15-28(16-14-27)20-9-7-19(8-10-20)25-23-24-17-18-11-12-29(22(18)26-23)21-5-3-2-4-6-21/h7-12,17,21H,2-6,13-16H2,1H3,(H,24,25,26)
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n/an/a 31n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50233433
PNG
(CHEMBL4085426)
Show SMILES CCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H11BrFN5O2/c1-2-14-10-9(17-20-18-10)11(16-19)15-6-3-4-8(13)7(12)5-6/h3-5,19H,2H2,1H3,(H,14,18)(H,15,16)
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n/an/a 35n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14194
PNG
(7-{bicyclo[2.2.1]heptan-2-yl}-N-[4-(4-methylpipera...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4CC5CCC4C5)c3n2)cc1
Show InChI InChI=1/C24H30N6/c1-28-10-12-29(13-11-28)21-6-4-20(5-7-21)26-24-25-16-19-8-9-30(23(19)27-24)22-15-17-2-3-18(22)14-17/h4-9,16-18,22H,2-3,10-15H2,1H3,(H,25,26,27)
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n/an/a 39n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14210
PNG
(4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-mo...)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
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n/an/a 39n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50300305
PNG
(4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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n/an/a 46n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of indoleamine 2,3-dioxygenase in mouse B16 cells assessed as kynurenine formation by spectrophotometry


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14189
PNG
(7-cyclohexyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4CCCCC4)c3n2)cc1
Show InChI InChI=1S/C23H30N6/c1-27-13-15-28(16-14-27)20-9-7-19(8-10-20)25-23-24-17-18-11-12-29(22(18)26-23)21-5-3-2-4-6-21/h7-12,17,21H,2-6,13-16H2,1H3,(H,24,25,26)
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PubMed
n/an/a 47n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14190
PNG
(7-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-7H-pyrro...)
Show SMILES C1CCC(CC1)n1ccc2cnc(Nc3ccc(cc3)N3CCOCC3)nc12
Show InChI InChI=1S/C22H27N5O/c1-2-4-20(5-3-1)27-11-10-17-16-23-22(25-21(17)27)24-18-6-8-19(9-7-18)26-12-14-28-15-13-26/h6-11,16,20H,1-5,12-15H2,(H,23,24,25)
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PubMed
n/an/a 49n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300306
PNG
(4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Br)c1
Show InChI InChI=1S/C9H7BrFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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PubMed
n/an/a 50n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300301
PNG
(4-Amino-N-(3-ethylphenyl)-N'-hydroxy-1,2,5-oxadiaz...)
Show SMILES CCc1cccc(c1)N=C(NO)c1nonc1N
Show InChI InChI=1S/C11H13N5O2/c1-2-7-4-3-5-8(6-7)13-11(14-17)9-10(12)16-18-15-9/h3-6,17H,2H2,1H3,(H2,12,16)(H,13,14)
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n/an/a 54n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300306
PNG
(4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Br)c1
Show InChI InChI=1S/C9H7BrFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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PubMed
n/an/a 59n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spec...


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300305
PNG
(4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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PubMed
n/an/a 67n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spec...


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300299
PNG
(4-Amino-N-(3-bromophenyl)-N'-hydroxy-1,2,5-oxadiaz...)
Show SMILES Nc1nonc1C(NO)=Nc1cccc(Br)c1
Show InChI InChI=1S/C9H8BrN5O2/c10-5-2-1-3-6(4-5)12-9(13-16)7-8(11)15-17-14-7/h1-4,16H,(H2,11,15)(H,12,13)
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PubMed
n/an/a 73n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spec...


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50126143
PNG
(EPACADOSTAT | Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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n/an/a 73n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300305
PNG
(4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2...)
Show SMILES Nc1nonc1C(NO)=Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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PubMed
n/an/a 75n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50300296
PNG
(4-Amino-N-(3-chlorophenyl)-N'-hydroxy-1,2,5-oxadia...)
Show SMILES Nc1nonc1C(NO)=Nc1cccc(Cl)c1
Show InChI InChI=1S/C9H8ClN5O2/c10-5-2-1-3-6(4-5)12-9(13-16)7-8(11)15-17-14-7/h1-4,16H,(H2,11,15)(H,12,13)
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n/an/a 86n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spec...


J Med Chem 52: 7364-7 (2009)


Article DOI: 10.1021/jm900518f
BindingDB Entry DOI: 10.7270/Q29P32KW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50233432
PNG
(CHEMBL4099627)
Show SMILES NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H12BrFN6O2/c12-7-5-6(1-2-8(7)13)16-11(17-20)9-10(15-4-3-14)19-21-18-9/h1-2,5,20H,3-4,14H2,(H,15,19)(H,16,17)
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n/an/a 98n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs


ACS Med Chem Lett 8: 486-491 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00391
BindingDB Entry DOI: 10.7270/Q2G73H0Q
More data for this
Ligand-Target Pair
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