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1Q1M
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BU of 1q1m by Molmil
A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors
Descriptor: 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Liu, G, Xin, Z, Pei, Z, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Zhao, H, Lubben, T.H, Ballaron, S.J, Haasch, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R.
Deposit date:2003-07-22
Release date:2003-09-16
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor.
J.Med.Chem., 46, 2003
1ONY
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BU of 1ony by Molmil
Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17
Descriptor: 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R.
Deposit date:2003-03-02
Release date:2003-05-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
1ONZ
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BU of 1onz by Molmil
Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b
Descriptor: 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R.
Deposit date:2003-03-02
Release date:2003-05-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
1XBO
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BU of 1xbo by Molmil
PTP1B complexed with Isoxazole Carboxylic Acid
Descriptor: 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Zhao, H, Liu, G, Xin, Z, Serby, M, Pei, Z, Szczepankiewicz, B.G, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Lubben, T.H, Ballaron, S.J, Hassach, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R.
Deposit date:2004-08-31
Release date:2004-10-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Isoxazole carboxylic acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
1NL9
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BU of 1nl9 by Molmil
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 12 Using a Linked-Fragment Strategy
Descriptor: 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Pei, Z, Xin, Z, Lubben, T, Trevillyan, J.M, Stashko, M.A, Ballaron, S.J, Liang, H, Huang, F, Hutchins, C.W, Fesik, S.W, Jirousek, M.R.
Deposit date:2003-01-06
Release date:2003-04-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Using a Linked-Fragment Strategy
J.Am.Chem.Soc., 125, 2003
1NZ7
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BU of 1nz7 by Molmil
POTENT, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B USING A SECOND PHOSPHOTYROSINE BINDING SITE, complexed with compound 19.
Descriptor: 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Xin, Z, Oost, T.K, Abad-Zapatero, C, Hajduk, P.J, Pei, Z, Szczepankiewicz, B.G, Hutchins, C.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Trevillyan, J.M, Jirousek, M.R, Liu, G.
Deposit date:2003-02-16
Release date:2003-05-20
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Potent, Selective Inhibitors of Protein Tyrosine Phosphatase 1B
BIOORG.MED.CHEM.LETT., 13, 2003
1NNY
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BU of 1nny by Molmil
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 23 Using a Linked-Fragment Strategy
Descriptor: 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Pei, Z, Xin, Z, Lubben, T, Trevillyan, J.M, Stashko, M.A, Ballaron, S.J, Liang, H, Huang, F, Hutchins, C.W, Fesik, S.W, Jirousek, M.R.
Deposit date:2003-01-14
Release date:2003-04-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Using a Linked-Fragment Strategy
J.Am.Chem.Soc., 125, 2003
1NO6
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BU of 1no6 by Molmil
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 5 Using a Linked-Fragment Strategy
Descriptor: 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Pei, Z, Xin, Z, Lubben, T, Trevillyan, J.M, Stashko, M.A, Ballaron, S.J, Liang, H, Huang, F, Hutchins, C.W, Fesik, S.W, Jirousek, M.R.
Deposit date:2003-01-15
Release date:2003-04-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Using a Linked-Fragment Strategy
J.Am.Chem.Soc., 125, 2003
1PH0
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BU of 1ph0 by Molmil
Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site
Descriptor: 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ OIC ACID METHYL ESTER, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Liu, G, Xin, Z, Liang, H, Abad-Zapatero, C, Hajduk, P, Janowick, D, Szczepankiewicz, B, Pei, Z, Hutchins, C.W, Ballaron, S.J.
Deposit date:2003-05-29
Release date:2003-07-29
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Selective Protein Tyrosine Phosphatase 1B Inhibitors: Targeting the Second Phosphotyrosine Binding Site with Non-Carboxylic Acid-Containing Ligands.
J.Med.Chem., 46, 2003
1QXK
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BU of 1qxk by Molmil
Monoacid-Based, Cell Permeable, Selective Inhibitors of Protein Tyrosine Phosphatase 1B
Descriptor: 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Xin, Z, Liu, G, Abad-Zapatero, C, Pei, Z, Szczepankiewick, B.G, Li, X, Zhang, T, Hutchins, C.W, Hajduk, P.J, Ballaron, S.J, Stashko, M.A, Lubben, T.H, Trevillyan, J.M, Jirousek, M.R.
Deposit date:2003-09-08
Release date:2003-10-28
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of a Monoacid-Based, Cell Permeable, Selective Inhibitor of Protein Tyrosine Phosphatase 1B
BIOORG.MED.CHEM.LETT., 13, 2003
1PYN
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BU of 1pyn by Molmil
DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE
Descriptor: 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Zhonghua, P, Lubben, T, Trevillyan, J.M, Stashko, M, Ballaron, S.J, Liang, H.
Deposit date:2003-07-09
Release date:2003-09-16
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem.Lett., 13, 2003
7UAD
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BU of 7uad by Molmil
Crystal structure of human PTPN2 with inhibitor ABBV-CLS-484
Descriptor: 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, Tyrosine-protein phosphatase non-receptor type 2
Authors:Longenecker, K.L, Qiu, W, Sun, Q, Frost, J.M.
Deposit date:2022-03-12
Release date:2023-07-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.044 Å)
Cite:The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity.
Nature, 622, 2023
2GMX
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BU of 2gmx by Molmil
Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity
Descriptor: C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-04-07
Release date:2006-06-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity.
J.Med.Chem., 49, 2006
5TEG
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BU of 5teg by Molmil
Crystal structure of hSETD8 in complex with histone H4K20 norleucine mutant peptide and S-Adenosylmethionine
Descriptor: Histone H4 mutant peptide with H4K20norleucine, N-lysine methyltransferase KMT5A, S-ADENOSYLMETHIONINE
Authors:Judge, R.A, Petros, A.M.
Deposit date:2016-09-21
Release date:2016-12-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.
ACS Med Chem Lett, 7, 2016
5UEW
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BU of 5uew by Molmil
BRD2 Bromodomain2 with A-1360579
Descriptor: Bromodomain-containing protein 2, N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEY
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BU of 5uey by Molmil
BRD4_BD2_A-1412838
Descriptor: 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEX
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BU of 5uex by Molmil
BRD4_BD2_A-1497627
Descriptor: 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one, Bromodomain-containing protein 4
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEU
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BU of 5ueu by Molmil
BRD4_BD2_A-1107604
Descriptor: Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UF0
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BU of 5uf0 by Molmil
BRD4_BD2-A-35165
Descriptor: 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one, Bromodomain-containing protein 4
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-06-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEZ
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BU of 5uez by Molmil
BRD4_BD2_A-1342843
Descriptor: 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one, Bromodomain-containing protein 4
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
2H96
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BU of 2h96 by Molmil
Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors
Descriptor: 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-06-09
Release date:2006-07-25
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006

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