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5K0K
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BU of 5k0k by Molmil
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
5K0X
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BU of 5k0x by Molmil
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
4M3Q
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BU of 4m3q by Molmil
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
4MH7
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BU of 4mh7 by Molmil
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
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
4MHA
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BU of 4mha by Molmil
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
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
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
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
7M5Z
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BU of 7m5z by Molmil
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
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
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: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
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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: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
6MEP
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BU of 6mep by Molmil
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
6M89
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BU of 6m89 by Molmil
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with quercetin
Descriptor: 3,5,7,3',4'-PENTAHYDROXYFLAVONE, 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 (1.85 Å)
Cite:Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
J. Med. Chem., 62, 2019
6M8D
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BU of 6m8d by Molmil
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with diosmetin
Descriptor: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-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 (2 Å)
Cite:Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
J. Med. Chem., 62, 2019
6M8B
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BU of 6m8b by Molmil
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with kaempferol
Descriptor: 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-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 (1.8 Å)
Cite:Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
J. Med. Chem., 62, 2019
6M88
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BU of 6m88 by Molmil
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
6M8C
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BU of 6m8c by Molmil
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with isorhamnetin
Descriptor: Inositol polyphosphate multikinase,Inositol polyphosphate multikinase, isorhamnetin
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 (1.8 Å)
Cite:Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
J. Med. Chem., 62, 2019
6M8A
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BU of 6m8a by Molmil
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with luteolin
Descriptor: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 (1.75 Å)
Cite:Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
J. Med. Chem., 62, 2019
6M8E
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BU of 6m8e by Molmil
Crystal structure of the core catalytic domain of human inositol phosphate multikinase in complex with rhamnetin
Descriptor: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-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 (2 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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