5K0K
 
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2434 | | Descriptor: | 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Wang, X, Liu, J, Zhang, W, Stashko, M.A, Nichols, J, DeRyckere, D, Miley, M.J, Norris-Drouin, J, Chen, Z, Machius, M, Wood, E, Graham, D.K, Earp, H.S, Graham, K, Kireev, D, Frye, S.V. | | Deposit date: | 2016-05-17 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | Design and Synthesis of Novel Macrocyclic Mer Tyrosine Kinase Inhibitors.
ACS Med Chem Lett, 7, 2016
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5K0X
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2541 | | Descriptor: | (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer | | Authors: | McIver, A.L, Zhang, W, Liu, Q, Jiang, X, Stashko, M.A, Nichols, J, Miley, M.J, Norris-Drouin, J, Machius, M, DeRyckere, D, Wood, E, Graham, D.K, Earp, H.S, Kireev, D, Frye, S.V, Wang, X. | | Deposit date: | 2016-05-17 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.231 Å) | | Cite: | Discovery of Macrocyclic Pyrimidines as MerTK-Specific Inhibitors.
ChemMedChem, 12, 2017
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1ONY
 | | 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
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1ONZ
 | | 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
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4MHA
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817 | | Descriptor: | 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Zhang, W, Mciver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, D.B.M, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, Dipaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | | Deposit date: | 2013-08-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
J.Med.Chem., 56, 2013
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4M3Q
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1917 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein kinase Mer, ... | | Authors: | Zhang, W, Zhang, D, Stashko, M.A, DeRyckere, D, Hunter, D, Kireev, D.B, Miley, M, Cummings, C, Lee, M, Norris-Drouin, J, Stewart, W.M, Sather, S, Zhou, Y, Kirkpatrick, G, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | | Deposit date: | 2013-08-06 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.718 Å) | | Cite: | Pseudo-Cyclization through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines as New Mer Kinase Inhibitors.
J.Med.Chem., 56, 2013
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4MH7
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide, ... | | Authors: | Zhang, W, McIver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, M.J, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, DiPaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | | Deposit date: | 2013-08-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
J.Med.Chem., 56, 2013
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1NO6
 | | 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
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1NNY
 | | 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
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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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1NL9
 | | 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
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1NZ7
 | | 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
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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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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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6MEP
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC3437 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein kinase Mer, ... | | Authors: | Da, C, Zhang, D, Stashko, M.A, Cheng, A, Hunter, D, Norris-Drouin, J, Graves, L, Machius, M, Miley, M.J, DeRyckere, D, Earp, H.S, Graham, D.K, Frye, S.V, Wang, X, Kireev, D. | | Deposit date: | 2018-09-06 | | Release date: | 2019-09-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.893 Å) | | Cite: | Data-Driven Construction of Antitumor Agents with Controlled Polypharmacology.
J.Am.Chem.Soc., 141, 2019
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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: | 2024-11-13 | | 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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7M5Z
 | | Crystal Structure of the MerTK Kinase Domain in Complex with Inhibitor MIPS15692 | | Descriptor: | 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Hermans, S.J, Hancock, N.C, Baell, J.B, Parker, M.W. | | Deposit date: | 2021-03-25 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Development of [ 18 F]MIPS15692, a radiotracer with in vitro proof-of-concept for the imaging of MER tyrosine kinase (MERTK) in neuroinflammatory disease.
Eur.J.Med.Chem., 226, 2021
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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: | 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
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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: | 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
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6M8D
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6M8C
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6M8A
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6M8E
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6M88
 | | Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with myricetin | | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, Inositol polyphosphate multikinase,Inositol polyphosphate multikinase | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2018-08-21 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
J. Med. Chem., 62, 2019
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6M8B
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