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5Z1T
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BU of 5z1t by Molmil
Crystal Structure Analysis of the BRD4(1)
Descriptor: 1,2-ETHANEDIOL, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ...
Authors:Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C.
Deposit date:2017-12-28
Release date:2019-01-02
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
3GW9
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BU of 3gw9 by Molmil
Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide
Descriptor: N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14ALPHA-DEMETHYLASE
Authors:Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R.
Deposit date:2009-03-31
Release date:2009-11-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
J.Biol.Chem., 285, 2010
4KCK
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BU of 4kck by Molmil
Structure of neuronal nitric oxide synthase heme domain in complex with N-(3-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
4KCI
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BU of 4kci by Molmil
Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-(ethane-1,2-diylbis(3,1-phenylene))bis(thiophene-2-carboximidamide)
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
4KCH
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BU of 4kch by Molmil
Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-([1,1'-biphenyl]-3,3'-diyl)bis(thiophene-2-carboximidamide)
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
4KCR
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BU of 4kcr by Molmil
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(3-(((3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
7UMP
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BU of 7ump by Molmil
CRYSTAL STRUCTURE OF PHD2 CATALYTIC DOMAIN (CID 7465) IN COMPLEX WITH AKB-6548 AT 1.8 A RESOLUTION
Descriptor: 1,2-ETHANEDIOL, Egl nine homolog 1, FE (II) ION, ...
Authors:Davie, D.R, Abendroth, J, Boyd, J.
Deposit date:2022-04-07
Release date:2022-05-18
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Preclinical Characterization of Vadadustat (AKB-6548), an Oral Small Molecule Hypoxia-Inducible Factor Prolyl-4-Hydroxylase Inhibitor, for the Potential Treatment of Renal Anemia.
J.Pharmacol.Exp.Ther., 383, 2022
8UDV
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BU of 8udv by Molmil
The X-RAY co-crystal structure of human FGFR3 V555M and Compound 17
Descriptor: 1,2-ETHANEDIOL, 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, Fibroblast growth factor receptor 3, ...
Authors:Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W.
Deposit date:2023-09-29
Release date:2024-02-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.348 Å)
Cite:Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations.
J.Med.Chem., 67, 2024
8U2E
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BU of 8u2e by Molmil
Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide
Descriptor: (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Gajewski, S, Clifton, M.C.
Deposit date:2023-09-05
Release date:2024-01-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
J.Med.Chem., 67, 2024
8UCB
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BU of 8ucb by Molmil
IRAK4 in complex with compound 8
Descriptor: 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2023-09-26
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
8WJY
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BU of 8wjy by Molmil
PKMYT1_Cocrystal_Cpd 4
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ...
Authors:Wang, Y, Wang, C, Liu, T, Qi, H, Chen, S, Cai, X, Zhang, M, Aliper, A, Ren, F, Ding, X, Zhavoronkov, A.
Deposit date:2023-09-26
Release date:2023-11-22
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery of Tetrahydropyrazolopyrazine Derivatives as Potent and Selective MYT1 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 67, 2024
8UCC
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BU of 8ucc by Molmil
IRAK4 in complex with compound 20
Descriptor: (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2023-09-26
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
4KCL
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BU of 4kcl by Molmil
Structure of neuronal nitric oxide synthase heme domain in complex with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
4KCS
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BU of 4kcs by Molmil
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(3-((ethyl(3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ...
Authors:Chreifi, G, Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
8U2D
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BU of 8u2d by Molmil
Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide
Descriptor: (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Gajewski, S, Clifton, M.C.
Deposit date:2023-09-05
Release date:2024-01-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
J.Med.Chem., 67, 2024
8UDU
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BU of 8udu by Molmil
The X-RAY co-crystal structure of human FGFR3 and Compound 17
Descriptor: 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, CHLORIDE ION, Fibroblast growth factor receptor 3
Authors:Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W.
Deposit date:2023-09-29
Release date:2024-02-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.737 Å)
Cite:Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations.
J.Med.Chem., 67, 2024
4KCP
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BU of 4kcp by Molmil
Structure of bovine endotheial nitric oxide synthase heme domain in complex with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ...
Authors:Chreifi, G, Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
8UDT
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BU of 8udt by Molmil
The X-RAY co-crystal structure of human FGFR3 and KIN-3248
Descriptor: 3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, D-MALATE, Fibroblast growth factor receptor 3
Authors:Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W.
Deposit date:2023-09-29
Release date:2024-02-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.829 Å)
Cite:Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations.
J.Med.Chem., 67, 2024
4KCO
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BU of 4kco by Molmil
Structure of neuronal nitric oxide synthase heme domain in complex with N-(3-((ethyl(3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, BROMIDE ION, N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014
6GQJ
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BU of 6gqj by Molmil
Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 18)
Descriptor: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Mast/stem cell growth factor receptor Kit
Authors:Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y.
Deposit date:2018-06-07
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
8TX0
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BU of 8tx0 by Molmil
IRAK4 in complex with compound
Descriptor: 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, SODIUM ION, ...
Authors:Metrick, C.M, Chodaparambil, J.V.
Deposit date:2023-08-21
Release date:2024-06-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of BIO-8169─A Highly Potent, Selective, and Brain-Penetrant IRAK4 Inhibitor for the Treatment of Neuroinflammation.
J.Med.Chem., 67, 2024
6GX3
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BU of 6gx3 by Molmil
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 1
Descriptor: 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ...
Authors:Shaik, T.B, Marek, M, Romier, C.
Deposit date:2018-06-26
Release date:2018-08-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
6GQO
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BU of 6gqo by Molmil
Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18)
Descriptor: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2
Authors:Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y.
Deposit date:2018-06-07
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
6GQK
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BU of 6gqk by Molmil
Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23)
Descriptor: Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide
Authors:Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y.
Deposit date:2018-06-07
Release date:2018-09-19
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
4KCJ
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BU of 4kcj by Molmil
Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-((ethane-1,2-diylbis(oxy))bis(3,1-phenylene))bis(thiophene-2-carboximidamide)
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2013-04-24
Release date:2014-02-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
J.Med.Chem., 57, 2014

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数据于2024-07-10公开中

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