6VBN
| Crystal Structure of hTDO2 bound to inhibitor GNE1 | Descriptor: | 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | Authors: | Harris, S.F, Oh, A. | Deposit date: | 2019-12-19 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors. Acs Med.Chem.Lett., 11, 2020
|
|
4RFM
| ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | Descriptor: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-09-26 | Release date: | 2015-04-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J.Med.Chem., 58, 2015
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
4PP9
| |
4QD6
| ITK kinase domain in complex with inhibitor compound | Descriptor: | Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-05-13 | Release date: | 2015-01-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK). Bioorg.Med.Chem.Lett., 24, 2014
|
|
4PPC
| |
4PPB
| |
4PRJ
| |
4PQN
| ITK kinase domain with compound GNE-9822 | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-03-03 | Release date: | 2014-07-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors. J.Med.Chem., 57, 2014
|
|
4PPA
| |