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6FUH
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BU of 6fuh by Molmil
Complement factor D in complex with the inhibitor (4-((3-(aminomethyl)phenyl)amino)quinazolin-2-yl)-L-valine
Descriptor: (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUJ
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BU of 6fuj by Molmil
Complement factor D in complex with the inhibitor N-(3'-(aminomethyl)-[1,1'-biphenyl]-3-yl)-3-methylbutanamide
Descriptor: Complement factor D, ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
Authors:Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUI
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BU of 6fui by Molmil
Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol
Descriptor: (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUG
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BU of 6fug by Molmil
Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol
Descriptor: 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUT
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BU of 6fut by Molmil
Complement factor D in complex with the inhibitor (S)-3'-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-[1,1'-biphenyl]-3-carboxamide
Descriptor: 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide, Complement factor D, SUCCINIC ACID
Authors:Mac Sweeney, A, Vulpetti, A, Erbel, P, Lorthiois, E, Maibaum, J, Randl, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
4RYG
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BU of 4ryg by Molmil
RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, ...
Authors:Ostermann, N.
Deposit date:2014-12-15
Release date:2015-03-25
Last modified:2021-06-30
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Bioorg.Med.Chem.Lett., 25, 2015
4RYC
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BU of 4ryc by Molmil
RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide, DIMETHYL SULFOXIDE, ...
Authors:Ostermann, N.
Deposit date:2014-12-15
Release date:2015-03-25
Last modified:2021-06-30
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Bioorg.Med.Chem.Lett., 25, 2015
4GJ7
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BU of 4gj7 by Molmil
Crystal structure of renin in complex with NVP-BCA079 (compound 12a)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, Renin, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-03-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
4GJ5
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BU of 4gj5 by Molmil
Crystal structure of renin in complex with NVP-AMQ838 (compound 5)
Descriptor: (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-03-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
4GJ6
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BU of 4gj6 by Molmil
Crystal structure of renin in complex with NVP-AYZ832 (compound 6a)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, Renin, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-03-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
6T7P
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BU of 6t7p by Molmil
human plasmakallikrein protease domain in complex with active site directed inhibitor
Descriptor: (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ...
Authors:Renatus, M.
Deposit date:2019-10-22
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.416 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS5
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BU of 6ts5 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS6
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BU of 6ts6 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS4
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BU of 6ts4 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-19
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS7
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BU of 6ts7 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6USY
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BU of 6usy by Molmil
COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936
Descriptor: 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain
Authors:Weihofen, W.A, Clark, K, Nunes, S.
Deposit date:2019-10-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
8AQ5
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BU of 8aq5 by Molmil
KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16
Descriptor: 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ostermann, N.
Deposit date:2022-08-11
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
8AQ7
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BU of 8aq7 by Molmil
KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9
Descriptor: 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ostermann, N.
Deposit date:2022-08-11
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
5NB7
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BU of 5nb7 by Molmil
Complement factor D
Descriptor: 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide, Complement factor D, DIMETHYL SULFOXIDE
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAR
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BU of 5nar by Molmil
Complement factor D in complex with the inhibitor (S)-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D, SULFATE ION
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAW
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BU of 5naw by Molmil
Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NBA
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BU of 5nba by Molmil
Complement factor D in complex with the inhibitor (2S,4R)-4-Fluoro-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB6
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BU of 5nb6 by Molmil
Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAT
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BU of 5nat by Molmil
Complement factor D in complex with the inhibitor (S)-Pyrrolidine-1,2-dicarboxylic acid 1-[(1-methyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D, GLYCEROL
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-02-28
Release date:2018-03-21
Last modified:2019-10-02
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J.Med.Chem., 60, 2017
4RZ1
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BU of 4rz1 by Molmil
RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR
Descriptor: (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Ostermann, N.
Deposit date:2014-12-18
Release date:2015-03-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:trans-3,4-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part II: Prime site exploration using an oxygen linker.
Bioorg.Med.Chem.Lett., 25, 2015

 

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