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2OAG
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BU of 2oag by Molmil
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:2024-11-06
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
7BMK
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BU of 7bmk by Molmil
ATP-Competitive Partial Antagonists-'PAIR's-Rheostatically Modulate IRE1alpha's Kinase Helix-alphaC to Segregate its RNase-Mediated Biological Outputs
Descriptor: 1,2-ETHANEDIOL, 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Feldman, H.C, Ghosh, R, Auyeung, V, Mueller, J.L, Vidadala, V.N, Olivier, A, Backes, B.J, Zikherman, J, Papa, F.R, Maly, D.J.
Deposit date:2021-01-20
Release date:2021-09-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:ATP-competitive partial antagonists of the IRE1 alpha RNase segregate outputs of the UPR.
Nat.Chem.Biol., 17, 2021
5HGI
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BU of 5hgi by Molmil
Crystal structure of apo human IRE1 alpha
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-MERCAPTOETHANOL, CESIUM ION, ...
Authors:Feldman, H.C, Tong, M, Wang, L, Meza-Acevedo, R, Gobillot, T.A, Gliedt, J.M, Hari, S.B, Mitra, A.K, Backes, B.J, Papa, F.R, Seeliger, M.A, Maly, D.J.
Deposit date:2016-01-08
Release date:2016-06-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.584 Å)
Cite:Structural and Functional Analysis of the Allosteric Inhibition of IRE1 alpha with ATP-Competitive Ligands.
Acs Chem.Biol., 11, 2016
2OQI
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BU of 2oqi by Molmil
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:2024-11-13
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
2OAE
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BU of 2oae by Molmil
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:2024-10-30
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
2I78
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BU of 2i78 by Molmil
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:2024-10-30
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
5J5S
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BU of 5j5s by Molmil
Src kinase in complex with a sulfonamide inhibitor
Descriptor: N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src
Authors:Lebedev, I, Feldman, H.C, Georghiou, G, Maly, D.J, Seeliger, M.
Deposit date:2016-04-03
Release date:2016-06-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.153 Å)
Cite:Structural and Functional Analysis of the Allosteric Modulation of IRE1a with ATP-Competitive Kinase Inhibitors
To Be Published
2OQV
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BU of 2oqv by Molmil
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:2024-10-16
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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