1Q1M
| 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
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1XBO
| 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
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2OQI
| Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-constrained phenethylamine | Descriptor: | (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) | Authors: | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D, Backes, B.J, Lai, C, Lubben, T.H, Ballaron, S.J, Beno, D.W, Kempf-Grote, A.J, Sham, H.L, Trevillyan, J.M. | Deposit date: | 2007-01-31 | Release date: | 2007-04-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors. J.Med.Chem., 50, 2007
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1QXK
| 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
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1PYN
| 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
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2OAE
| Crystal structure of rat dipeptidyl peptidase (DPPIV) with thiazole-based peptide mimetic #31 | Descriptor: | Dipeptidyl peptidase 4, N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE, SULFATE ION | Authors: | Longenecker, K.L, Shuai, Q, Patel, J, Wiedeman, P. | Deposit date: | 2006-12-15 | Release date: | 2007-02-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit. Bioorg.Med.Chem.Lett., 17, 2007
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2OAG
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) with pyrrolidine-constrained phenethylamine 29g | Descriptor: | (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE, Dipeptidyl peptidase 4 | Authors: | Backes, B.J, Longenecker, K.L, Hamilton, G.L, Stewart, K.D, Lai, C, Kopecka, H. | Deposit date: | 2006-12-15 | Release date: | 2007-09-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit. Bioorg.Med.Chem.Lett., 17, 2007
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2OQV
| Human Dipeptidyl Peptidase IV (DPP4) with piperidine-constrained phenethylamine | Descriptor: | (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | Authors: | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D. | Deposit date: | 2007-02-01 | Release date: | 2007-04-24 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors. J.Med.Chem., 50, 2007
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2I78
| Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor | Descriptor: | (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE, Dipeptidyl peptidase IV | Authors: | Longenecker, K.L, Pei, Z, Li, X. | Deposit date: | 2006-08-30 | Release date: | 2007-10-09 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Cyclohexene-constrained Phenethylamine ABT-341, a Highly Potent, Selective, Orally Bioavailable, Safe and Potential Next-generation Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes To be Published
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2I03
| Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279) | Descriptor: | 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Madar, D.J. | Deposit date: | 2006-08-09 | Release date: | 2006-12-12 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of 2-[4-{{2-(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]- 4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid (ABT-279): a very potent, selective, effective, and well-tolerated inhibitor of dipeptidyl peptidase-IV, useful for the treatment of diabetes. J.Med.Chem., 49, 2006
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2GMX
| 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
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1PH0
| 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
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2G5P
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac | Descriptor: | 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2G63
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 24b | Descriptor: | Dipeptidyl peptidase 4, METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-24 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2GBC
| Native DPP-IV (CD26) from Rat | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | Deposit date: | 2006-03-10 | Release date: | 2006-07-04 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors. Biochemistry, 45, 2006
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2GBG
| rat DPP-IV with alkynyl cyanopyrrolidine #2 | Descriptor: | (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4, SULFATE ION | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | Deposit date: | 2006-03-10 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors. Biochemistry, 45, 2006
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2GBI
| rat DPP-IV with xanthine inhibitor 4 | Descriptor: | 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | Deposit date: | 2006-03-10 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors. Biochemistry, 45, 2006
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2GBF
| rat dpp-IV with alkynyl cyanopyrrolidine #1 | Descriptor: | (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | Deposit date: | 2006-03-10 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors. Biochemistry, 45, 2006
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2G5T
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag | Descriptor: | 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2H96
| 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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