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6XE4
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BU of 6xe4 by Molmil
BTK Fluorocyclopropyl amide inhibitor, Compound 25
Descriptor: (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK
Authors:Kiefer, J.R, Crawford, J.J, Lee, W, Eigenbrot, C, Yu, C.
Deposit date:2020-06-11
Release date:2020-07-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Stereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity.
Acs Med.Chem.Lett., 11, 2020
6UYC
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BU of 6uyc by Molmil
Crystal structure of TEAD2 bound to Compound 2
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide, Transcriptional enhancer factor TEF-4
Authors:Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N.
Deposit date:2019-11-12
Release date:2020-06-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.658 Å)
Cite:Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling.
Cell Rep, 31, 2020
6UYB
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BU of 6uyb by Molmil
Crystal structure of TEAD2 bound to Compound 1
Descriptor: (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ...
Authors:Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N.
Deposit date:2019-11-12
Release date:2020-06-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.543 Å)
Cite:Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling.
Cell Rep, 31, 2020
4DMX
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BU of 4dmx by Molmil
Cathepsin K inhibitor
Descriptor: (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL
Authors:Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4DMY
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BU of 4dmy by Molmil
Cathepsin K inhibitor
Descriptor: (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ...
Authors:Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4ZY4
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BU of 4zy4 by Molmil
Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4
Descriptor: 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Rouge, R, Wang, W.
Deposit date:2015-05-21
Release date:2015-07-01
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4ZY6
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BU of 4zy6 by Molmil
Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29
Descriptor: N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1
Authors:Rouge, L, Wang, W.
Deposit date:2015-05-21
Release date:2015-07-01
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
4ZY5
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BU of 4zy5 by Molmil
Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17
Descriptor: DIMETHYL SULFOXIDE, N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine, SULFATE ION, ...
Authors:Rouge, L, Wang, W.
Deposit date:2015-05-21
Release date:2015-07-01
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
7SZR
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BU of 7szr by Molmil
NIK bound to inhibitor G02792917
Descriptor: 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Liau, N.P.D, Hymowitz, S.G.
Deposit date:2021-11-29
Release date:2023-06-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
5BMS
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BU of 5bms by Molmil
Crystal structure of P21-activated kinase 4 in complex with an inhibitor compound 29
Descriptor: N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Wang, W.
Deposit date:2015-05-22
Release date:2015-07-01
Last modified:2015-07-15
Method:X-RAY DIFFRACTION (2.903 Å)
Cite:Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
J.Med.Chem., 58, 2015
5VFI
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BU of 5vfi by Molmil
Bruton's tyrosine kinase (BTK) with GDC-0853
Descriptor: 1,2-ETHANEDIOL, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, SULFATE ION, ...
Authors:Steinbacher, S, Eigenbrot, C.
Deposit date:2017-04-07
Release date:2018-02-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
6G4Z
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BU of 6g4z by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f
Descriptor: 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14
Authors:Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6G4Y
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BU of 6g4y by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 1a
Descriptor: 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Hole, A.J, Hymowitz, S.G, McEwan, P.A.
Deposit date:2018-03-28
Release date:2018-07-04
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase.
J. Med. Chem., 61, 2018
6OQL
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BU of 6oql by Molmil
CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
Descriptor: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6
Authors:Murray, J.M.
Deposit date:2019-04-26
Release date:2020-07-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.707 Å)
Cite:Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6OQO
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BU of 6oqo by Molmil
CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine
Descriptor: Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Authors:Murray, J.M, Boenig, G.D.L.
Deposit date:2019-04-26
Release date:2020-07-29
Last modified:2021-08-11
Method:X-RAY DIFFRACTION (1.977 Å)
Cite:Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
7TYP
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BU of 7typ by Molmil
TEAD2 bound to GNE-7883
Descriptor: (8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4
Authors:Noland, C.L, Fong, R.
Deposit date:2022-02-14
Release date:2023-05-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published
7TYU
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BU of 7tyu by Molmil
TEAD2 bound to Compound 2
Descriptor: (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4
Authors:Noland, C.L, Fong, R.
Deposit date:2022-02-14
Release date:2023-05-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published
7TYQ
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BU of 7tyq by Molmil
TEAD2 bound to Compound 1
Descriptor: Transcriptional enhancer factor TEF-4, ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
Authors:Noland, C.L, Fong, R.
Deposit date:2022-02-14
Release date:2023-05-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published
5KUP
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BU of 5kup by Molmil
Bruton's tyrosine kinase (BTK) with pyridazinone compound 9
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one, GLYCEROL, ...
Authors:Eigenbrot, C, Yu, C.
Deposit date:2016-07-13
Release date:2016-09-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.389 Å)
Cite:Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations.
Acs Chem.Biol., 11, 2016
6OQI
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BU of 6oqi by Molmil
CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine)
Descriptor: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2
Authors:Murray, J.M.
Deposit date:2019-04-26
Release date:2020-07-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
6B16
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BU of 6b16 by Molmil
P21-activated kinase 1 in complex with a 4-azaindole inhibitor
Descriptor: N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1
Authors:Rouge, L, Wang, W.
Deposit date:2017-09-16
Release date:2017-10-25
Method:X-RAY DIFFRACTION (2.285 Å)
Cite:Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
6B88
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BU of 6b88 by Molmil
E. coli LepB in complex with GNE0775 ((4S,7S,10S)-10-((S)-4-amino-2-(2-(4-(tert-butyl)phenyl)-4-methylpyrimidine-5-carboxamido)-N-methylbutanamido)-16,26-bis(2-aminoethoxy)-N-(2-iminoethyl)-7-methyl-6,9-dioxo-5,8-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-carboxamide)
Descriptor: (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide, PENTAETHYLENE GLYCOL, Signal peptidase I
Authors:Murray, J.M, Rouge, L.
Deposit date:2017-10-05
Release date:2018-10-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.407 Å)
Cite:Optimized arylomycins are a new class of Gram-negative antibiotics.
Nature, 561, 2018
4RX5
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BU of 4rx5 by Molmil
Bruton's tyrosine kinase (BTK) with pyridazinone compound 23
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, GLYCEROL, N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide, ...
Authors:Eigenbrot, C, Yu, C.
Deposit date:2014-12-08
Release date:2015-12-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.356 Å)
Cite:Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability.
Bioorg.Med.Chem.Lett., 26, 2016
5DEY
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BU of 5dey by Molmil
Crystal structure of PAK1 in complex with an inhibitor compound G-5555
Descriptor: 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1
Authors:Oh, A, Tam, C, Wang, W.
Deposit date:2015-08-26
Release date:2016-01-27
Last modified:2016-06-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
5DFP
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BU of 5dfp by Molmil
Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036
Descriptor: 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1
Authors:Maksimoska, J, Marmorstein, R, Wang, W.
Deposit date:2015-08-27
Release date:2016-01-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015

 

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