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1YRS
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BU of 1yrs by Molmil
Crystal structure of KSP in complex with inhibitor 1
Descriptor: 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Cox, C.D, Breslin, M.J, Mariano, B.J, Coleman, P.J, Buser, C.A, Walsh, E.S, Hamilton, K, Kohl, N.E, Torrent, M, Yan, Y, Kuo, L.C, Hartman, G.D.
Deposit date:2005-02-04
Release date:2005-04-12
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP
BIOORG.MED.CHEM.LETT., 15, 2005
4ZJC
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BU of 4zjc by Molmil
Structures of the human OX1 orexin receptor bound to selective and dual antagonists
Descriptor: OLEIC ACID, [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone, human OX1R fusion protein to P.abysii glycogen synthase
Authors:Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P.J, Renger, J.J, Rosenbaum, D.M.
Deposit date:2015-04-29
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.832 Å)
Cite:Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors.
Nat.Struct.Mol.Biol., 23, 2016
3CJO
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BU of 3cjo by Molmil
Crystal structure of KSP in complex with inhibitor 30
Descriptor: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2008-03-13
Release date:2008-07-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. 9. Discovery of (2S)-4-(2,5-difluorophenyl)-n-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide (MK-0731) for the treatment of taxane-refractory cancer.
J.Med.Chem., 51, 2008
2Q2Z
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BU of 2q2z by Molmil
Crystal Structure of KSP in Complex with Inhibitor 22
Descriptor: 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2007-05-29
Release date:2007-09-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
2Q2Y
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BU of 2q2y by Molmil
Crystal Structure of KSP in complex with Inhibitor 1
Descriptor: 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2007-05-29
Release date:2007-09-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
4ZJ8
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BU of 4zj8 by Molmil
Structures of the human OX1 orexin receptor bound to selective and dual antagonists
Descriptor: OLEIC ACID, [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone, human OX1R fusion protein to P.abysii glycogen synthase
Authors:Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P, Renger, J.J, Rosenbaum, D.M.
Deposit date:2015-04-29
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.751 Å)
Cite:Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors.
Nat.Struct.Mol.Biol., 23, 2016
8DI4
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BU of 8di4 by Molmil
Discovery of MK-8189, a highly potent and selective PDE10A inhibitor for the treatment of schizophrenia
Descriptor: 2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Hayes, R.P, Yan, Y.
Deposit date:2022-06-28
Release date:2023-02-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.016 Å)
Cite:Discovery of MK-8189, a Highly Potent and Selective PDE10A Inhibitor for the Treatment of Schizophrenia.
J.Med.Chem., 66, 2023
2FKY
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BU of 2fky by Molmil
crystal structure of KSP in complex with inhibitor 13
Descriptor: (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2006-01-05
Release date:2006-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
2FL2
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BU of 2fl2 by Molmil
crystal structure of KSP in complex with inhibitor 19
Descriptor: (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2006-01-05
Release date:2006-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
2FL6
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BU of 2fl6 by Molmil
crystal structure of KSP in complex with inhibitor 6
Descriptor: (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2006-01-05
Release date:2006-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
2G1Q
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BU of 2g1q by Molmil
crystal structure of KSP in complex with inhibitor 9h
Descriptor: (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
Authors:Yan, Y.
Deposit date:2006-02-14
Release date:2006-10-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
6X3L
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BU of 6x3l by Molmil
Sortilin-Progranulin Interaction With Compound 2
Descriptor: 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Parthasarathy, G, Soisson, S.M.
Deposit date:2020-05-21
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Identification of potent inhibitors of the sortilin-progranulin interaction.
Bioorg.Med.Chem.Lett., 30, 2020
6X48
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BU of 6x48 by Molmil
Sortilin-Progranulin Interaction With Compound 17
Descriptor: GLYCEROL, N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine, Sortilin, ...
Authors:Parthasarathy, G, Soisson, S.M.
Deposit date:2020-05-22
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of potent inhibitors of the sortilin-progranulin interaction.
Bioorg.Med.Chem.Lett., 30, 2020
6X4H
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BU of 6x4h by Molmil
Sortilin-Progranulin Interaction With Compound 24
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine, GLYCEROL, ...
Authors:Parthasarathy, G, Soisson, S.M, Klein, D.
Deposit date:2020-05-22
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of potent inhibitors of the sortilin-progranulin interaction.
Bioorg.Med.Chem.Lett., 30, 2020
4ZO5
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BU of 4zo5 by Molmil
PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)isoindoline-1,3-dione
Descriptor: 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione, 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, MAGNESIUM ION, ...
Authors:Yan, Y.
Deposit date:2015-05-06
Release date:2015-08-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of [(11)C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4ZTJ
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BU of 4ztj by Molmil
Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor
Descriptor: (1R,2S,5R)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-1-(hydroxymethyl)-2'-methyl-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ...
Authors:Klein, D.J, Patel, S.
Deposit date:2015-05-14
Release date:2015-10-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors.
J.Med.Chem., 58, 2015
4ZTF
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BU of 4ztf by Molmil
Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor
Descriptor: (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), ...
Authors:Klein, D.J, Patel, S.
Deposit date:2015-05-14
Release date:2015-10-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors.
J.Med.Chem., 58, 2015
5C1W
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BU of 5c1w by Molmil
PDE10 complexed with 4,6-dichloro-2-cyclopropyl-5-methyl-pyrimidine
Descriptor: 4,6-dichloro-2-cyclopropyl-5-methylpyrimidine, MAGNESIUM ION, ZINC ION, ...
Authors:Yan, Y.
Deposit date:2015-06-15
Release date:2015-09-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
5C2A
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BU of 5c2a by Molmil
PDE10 complexed with 6-chloro-2-cyclopropyl-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-pyrimidin-4-amine
Descriptor: 6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Yan, Y.
Deposit date:2015-06-15
Release date:2015-09-30
Last modified:2015-10-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
5C28
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BU of 5c28 by Molmil
PDE10 complexed with 6-chloro-2-cyclopropyl-5-methyl-pyrimidin-4-amine
Descriptor: 6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Yan, Y.
Deposit date:2015-06-15
Release date:2015-09-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
5C2E
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BU of 5c2e by Molmil
PDE10 complexed with6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-amine
Descriptor: 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine, MAGNESIUM ION, ...
Authors:Yan, Y.
Deposit date:2015-06-15
Release date:2015-12-02
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
5C29
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BU of 5c29 by Molmil
PDE10 complexed with 6-chloro-2-cyclopropyl-5-methyl-N-propyl-pyrimidin-4-amine
Descriptor: 6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Yan, Y.
Deposit date:2015-06-15
Release date:2015-09-30
Last modified:2015-10-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
5C2H
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BU of 5c2h by Molmil
PDE10 complexed with 6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[3-(2-quinolyl)propoxy]pyrimidin-4-amine
Descriptor: 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine, MAGNESIUM ION, ...
Authors:Yan, Y.
Deposit date:2015-06-15
Release date:2015-10-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
5DH5
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BU of 5dh5 by Molmil
PDE10 complexed with N-[(1-methylpyrazol-4-yl)methyl]-5-[[(1S,2S)-2-(2-pyridyl)cyclopropyl]methoxy]pyrazolo[1,5-a]pyrimidin-7-amine
Descriptor: MAGNESIUM ION, N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine, ZINC ION, ...
Authors:Yan, Y.
Deposit date:2015-08-29
Release date:2016-01-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016
5DH4
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BU of 5dh4 by Molmil
PDE10 complexed with 5-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
Descriptor: 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, ...
Authors:Yan, Y.
Deposit date:2015-08-29
Release date:2016-01-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016

 

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