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Compile Data Set for Download or QSAR

Found 609 hits with Last Name = 'trzupek' and Initial = 'jd'   
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319575
PNG
(5-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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US Patent
n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239500
PNG
(CHEMBL4066705)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F |r|
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319574
PNG
(4-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cncc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239498
PNG
(CHEMBL4093120)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239507
PNG
(CHEMBL4091434)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319564
PNG
(4-Amino-1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrro...)
Show SMILES CC[C@H]1[C@@H](COc2ncc(N)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239508
PNG
(CHEMBL4085199)
Show SMILES [H][C@]12[C@H](C)[C@@]1(F)C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319568
PNG
(1-(((4S,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES CC(C)Oc1cc2c(OC[C@H]3NC(=O)[C@@H](F)C33CC3)nccc2cc1C(N)=O |r|
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319575
PNG
(5-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319572
PNG
(1-(((4S,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)C33CC3)nccc2cc1C(N)=O |r|
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189904
PNG
(US10227346, Example 29 | US9670201, 29 (S)-3-cyano...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)[C@@H]2CCCS2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F |r|
Show InChI InChI=1/C27H26F3N5O2S/c1-34-15-19(17-7-9-35(10-8-17)26(37)21-6-3-11-38-21)22-23(27(28,29)30)20(14-32-24(22)34)33-25(36)18-5-2-4-16(12-18)13-31/h2,4-5,12,14-15,17,21H,3,6-11H2,1H3,(H,33,36)/t21-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159770
PNG
(US9035074, 21)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCC(CC1)c1cc[nH]n1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-7.52,1.48,;-6.19,.71,;-4.86,1.48,;-4.46,2.97,;-2.97,2.57,;-3.37,1.09,;-1.64,3.34,;-.3,2.57,;-1.07,1.24,;.47,3.91,;1.03,1.8,;1.03,.26,;2.36,-.51,;3.7,.26,;3.7,1.8,;2.36,2.57,;5.03,-.51,;6.28,.4,;7.52,-.51,;7.05,-1.97,;5.51,-1.97,;-6.19,-.83,;-7.52,-1.6,;-7.52,-3.14,;-6.19,-3.91,;-4.86,-3.14,;-3.39,-3.61,;-2.49,-2.37,;-3.39,-1.12,;-4.86,-1.6,)|
Show InChI InChI=1/C19H26N8O2S/c1-26(19-16-2-6-20-18(16)21-12-22-19)15-10-14(11-15)25-30(28,29)27-8-4-13(5-9-27)17-3-7-23-24-17/h2-3,6-7,12-15,25H,4-5,8-11H2,1H3,(H,23,24)(H,20,21,22)/t14-,15+
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n/an/a 1n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319554
PNG
(4-(1-methyl-1H-pyrazol-4-yl)-1-{[(2S)-5-oxopyrroli...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3cnn(C)c3)c2cc1C(N)=O |r|
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM190325
PNG
(US10227346, Example 81 | US9670201, 81 3-cyano-N-(...)
Show SMILES C[C@H]1CN(CC[C@H]1c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C29H30F3N5O2/c1-17-15-37(28(39)19-7-3-4-8-19)11-10-21(17)22-16-36(2)26-24(22)25(29(30,31)32)23(14-34-26)35-27(38)20-9-5-6-18(12-20)13-33/h5-6,9,12,14,16-17,19,21H,3-4,7-8,10-11,15H2,1-2H3,(H,35,38)/t17-,21+/s2
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n/an/a 1.20n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319566
PNG
(1-(((4S,7R)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES CC(C)Oc1cc2c(OC[C@H]3NC(=O)[C@H](F)C33CC3)nccc2cc1C(N)=O |r|
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239491
PNG
(CHEMBL4083655)
Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O |r|
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239493
PNG
(CHEMBL4103497)
Show SMILES CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189884
PNG
(US10227346, Example 11 | US9670201, 11 4-chloro-3-...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3ccc(Cl)c(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C26H25ClF3N5O2/c1-14(2)25(37)35-8-6-15(7-9-35)18-13-34(3)23-21(18)22(26(28,29)30)20(12-32-23)33-24(36)16-4-5-19(27)17(10-16)11-31/h4-5,10,12-15H,6-9H2,1-3H3,(H,33,36)
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n/an/a 1.5n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239506
PNG
(CHEMBL4071526)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319550
PNG
(8-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)nc23)NC(=O)[C@H]1F |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM368656
PNG
(3-cyano-N-(3-((1R,5S,8r)-3-isobutyryl-3- azabicycl...)
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n/an/a 2.10n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319564
PNG
(4-Amino-1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrro...)
Show SMILES CC[C@H]1[C@@H](COc2ncc(N)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239497
PNG
(CHEMBL4084228)
Show SMILES [H][C@]12[C@H](C)[C@@]1([H])C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319573
PNG
(4-(((2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl)methoxy)-...)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1cncc2cc(C(N)=O)c(OC)cc12 |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239492
PNG
(CHEMBL4070515)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O |r|
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J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189895
PNG
(US10227346, Example 22 | US9670201, 22 (S)-3-cyano...)
Show SMILES C[C@H](C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F)C(C)(C)C |r|
Show InChI InChI=1/C29H32F3N5O2/c1-17(28(2,3)4)27(39)37-11-9-19(10-12-37)21-16-36(5)25-23(21)24(29(30,31)32)22(15-34-25)35-26(38)20-8-6-7-18(13-20)14-33/h6-8,13,15-17,19H,9-12H2,1-5H3,(H,35,38)/t17-/s2
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM190346
PNG
(US10227346, Example 95 | US9670201, 95 3-cyano-N-(...)
Show SMILES CC(C)C(=O)N1CC[C@H](C[C@@H]1C)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F |r|
Show InChI InChI=1/C27H28F3N5O2/c1-15(2)26(37)35-9-8-18(10-16(35)3)20-14-34(4)24-22(20)23(27(28,29)30)21(13-32-24)33-25(36)19-7-5-6-17(11-19)12-31/h5-7,11,13-16,18H,8-10H2,1-4H3,(H,33,36)/t16-,18+/s2
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J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189905
PNG
(US10227346, Example 30 | US9670201, 30 (R)-3-cyano...)
Show SMILES COc1ccc(cc1C#N)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)[C@H](C)C(C)(C)C)c2c1C(F)(F)F |r|
Show InChI InChI=1/C30H34F3N5O3/c1-17(29(2,3)4)28(40)38-11-9-18(10-12-38)21-16-37(5)26-24(21)25(30(31,32)33)22(15-35-26)36-27(39)19-7-8-23(41-6)20(13-19)14-34/h7-8,13,15-18H,9-12H2,1-6H3,(H,36,39)/t17-/s2
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319555
PNG
(4-(4-Methyl-1,3-oxazol-2-yl)-1-{[(2S)-5-oxopyrroli...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3nc(C)co3)c2cc1C(N)=O |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50243852
PNG
(CHEMBL4103698)
PDB

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Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189874
PNG
(US10227346, Example 3 | US9670201, 3 3-cyano-N-(3-...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2c(c(NC(=O)c3ccc(F)c(c3)C#N)cnc12)C(F)(F)F
Show InChI InChI=1S/C28H27F4N5O2/c1-36-15-20(16-8-10-37(11-9-16)27(39)17-4-2-3-5-17)23-24(28(30,31)32)22(14-34-25(23)36)35-26(38)18-6-7-21(29)19(12-18)13-33/h6-7,12,14-17H,2-5,8-11H2,1H3,(H,35,38)
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319556
PNG
(4-(4,5-Dimethyl-1,3-oxazol-2-yl)-1-{[(2S)-5-oxopyr...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3nc(C)c(C)o3)c2cc1C(N)=O |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189882
PNG
(US10227346, Example 10 | US9670201, 10 3-chloro-N-...)
Show SMILES COc1ccc(cc1Cl)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)C(C)C)c2c1C(F)(F)F
Show InChI InChI=1S/C26H28ClF3N4O3/c1-14(2)25(36)34-9-7-15(8-10-34)17-13-33(3)23-21(17)22(26(28,29)30)19(12-31-23)32-24(35)16-5-6-20(37-4)18(27)11-16/h5-6,11-15H,7-10H2,1-4H3,(H,32,35)
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J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239505
PNG
(CHEMBL4061801)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O |r|
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Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319554
PNG
(4-(1-methyl-1H-pyrazol-4-yl)-1-{[(2S)-5-oxopyrroli...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3cnn(C)c3)c2cc1C(N)=O |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189891
PNG
(US10227346, Example 18 | US9670201, 18 3-cyano-N-(...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)CC2CCC2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F
Show InChI InChI=1S/C28H28F3N5O2/c1-35-16-21(19-8-10-36(11-9-19)23(37)13-17-4-2-5-17)24-25(28(29,30)31)22(15-33-26(24)35)34-27(38)20-7-3-6-18(12-20)14-32/h3,6-7,12,15-17,19H,2,4-5,8-11,13H2,1H3,(H,34,38)
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J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189888
PNG
(US10227346, Example 15 | US9670201, 15 3-cyano-N-(...)
Show SMILES CC(C)CC(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C27H28F3N5O2/c1-16(2)11-22(36)35-9-7-18(8-10-35)20-15-34(3)25-23(20)24(27(28,29)30)21(14-32-25)33-26(37)19-6-4-5-17(12-19)13-31/h4-6,12,14-16,18H,7-11H2,1-3H3,(H,33,37)
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J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189873
PNG
(US10227346, Example 2 | US9670201, 2 3-cyano-N-(3-...)
Show SMILES Cc1ccc(cc1C#N)C(=O)Nc1cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1C(F)(F)F
Show InChI InChI=1S/C29H30F3N5O2/c1-17-7-8-20(13-21(17)14-33)27(38)35-23-15-34-26-24(25(23)29(30,31)32)22(16-36(26)2)18-9-11-37(12-10-18)28(39)19-5-3-4-6-19/h7-8,13,15-16,18-19H,3-6,9-12H2,1-2H3,(H,35,38)
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J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319551
PNG
(4-(1,3-Oxazol-2-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3ncco3)c2cc1C(N)=O |r|
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Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159786
PNG
(US9035074, 36)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(F)c(Cl)c2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.98,.23,;-4.65,-.54,;-3.32,.23,;-3.32,1.77,;-1.78,1.77,;-.69,2.85,;.65,2.08,;-.12,.75,;1.74,1,;1.98,2.85,;1.98,4.39,;3.32,5.16,;4.65,4.39,;5.98,5.16,;4.65,2.85,;5.98,2.08,;3.32,2.08,;-1.78,.23,;-4.65,-2.08,;-5.98,-2.85,;-5.98,-4.39,;-4.65,-5.16,;-3.32,-4.39,;-1.85,-4.87,;-.95,-3.62,;-1.85,-2.38,;-3.32,-2.85,)|
Show InChI InChI=1/C18H18ClFN4O2S/c1-24(18-14-4-5-21-17(14)22-10-23-18)12-6-11(7-12)9-27(25,26)13-2-3-16(20)15(19)8-13/h2-5,8,10-12H,6-7,9H2,1H3,(H,21,22,23)/t11-,12+
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Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159769
PNG
(US9035074, 20)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC(C1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-6.55,1.61,;-5.22,.84,;-3.89,1.61,;-3.49,3.09,;-2,2.69,;-2.4,1.21,;-.67,3.47,;.67,2.69,;-.42,1.61,;1.76,3.78,;2,1.93,;2.4,.44,;3.89,.84,;3.49,2.32,;5.22,.07,;6.55,-.7,;-5.22,-.7,;-6.55,-1.47,;-6.55,-3.01,;-5.22,-3.78,;-3.89,-3.01,;-2.42,-3.49,;-1.52,-2.24,;-2.42,-1,;-3.89,-1.47,)|
Show InChI InChI=1/C15H19N7O2S/c1-21(15-13-2-3-17-14(13)18-9-19-15)12-4-11(5-12)20-25(23,24)22-7-10(6-16)8-22/h2-3,9-12,20H,4-5,7-8H2,1H3,(H,17,18,19)/t11-,12+
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Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM190324
PNG
(US10227346, Example 80 | US9670201, 80 3-cyano-N-(...)
Show SMILES CC(C)C(=O)N1CC[C@H]([C@@H](C)C1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F |r|
Show InChI InChI=1/C27H28F3N5O2/c1-15(2)26(37)35-9-8-19(16(3)13-35)20-14-34(4)24-22(20)23(27(28,29)30)21(12-32-24)33-25(36)18-7-5-6-17(10-18)11-31/h5-7,10,12,14-16,19H,8-9,13H2,1-4H3,(H,33,36)/t16-,19+/s2
PDB

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UniProtKB/SwissProt

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antibodypedia
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UniChem
Article
n/an/a 4.30n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319558
PNG
(4-(5-Methyl-1,3-oxazol-2-yl)-1-{[(2S)-5-oxopyrroli...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3ncc(C)o3)c2cc1C(N)=O |r|
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US Patent
n/an/a 4.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319580
PNG
(5-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3nc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
PDB
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antibodypedia
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US Patent
n/an/a 4.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
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