Author results

6RAV
  • Download 6rav
  • View 6rav
Molmil generated image of 6rav
COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR 4-((2S,4S)-4-ETHOXY-1-((5-METHOXY-7-METHYL-1H-INDOL-4-YL)METHYL)PIPERIDIN-2-YL)BENZOIC ACID
Descriptor:Complement factor B, SULFATE ION, 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, ...
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-04-08
Release date:2019-04-17
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
To be published
6QSW
  • Download 6qsw
  • View 6qsw
Molmil generated image of 6qsw
COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR N-(2-BROMO-4-METHYLNAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-IMIDAZOL-2-AMINE.
Descriptor:Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor PKF
To Be Published
6QSX
  • Download 6qsx
  • View 6qsx
Molmil generated image of 6qsx
COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR ((2S,4S)-1-((5,7-DIMETHYL-1H-INDOL-4-YL)METHYL)-4-METHOXYPIPERIDIN-2-YL)METHANOL.
Descriptor:Complement factor B, SULFATE ION, [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol, ...
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor NVP-LNP023
To Be Published
6FTY
  • Download 6fty
  • View 6fty
Molmil generated image of 6fty
COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 5
Descriptor:Complement factor D, 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide, GLYCEROL
Authors:Ostermann, N.
Deposit date:2018-02-26
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.67 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
6FTZ
  • Download 6ftz
  • View 6ftz
Molmil generated image of 6ftz
COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 6
Descriptor:Complement factor D, ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide
Authors:Ostermann, N.
Deposit date:2018-02-26
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.67 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
  • Download 6fug
  • View 6fug
Molmil generated image of 6fug
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:Complement factor D, 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
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
6FUH
  • Download 6fuh
  • View 6fuh
Molmil generated image of 6fuh
COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (4-((3-(AMINOMETHYL)PHENYL)AMINO)QUINAZOLIN-2-YL)-L-VALINE
Descriptor:Complement factor D, (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
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
6FUI
  • Download 6fui
  • View 6fui
Molmil generated image of 6fui
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:Complement factor D, (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
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
6FUJ
  • Download 6fuj
  • View 6fuj
Molmil generated image of 6fuj
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
6FUT
  • Download 6fut
  • View 6fut
Molmil generated image of 6fut
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:Complement factor D, 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide, 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
5NAT
  • Download 5nat
  • View 5nat
Molmil generated image of 5nat
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:Complement factor D, GLYCEROL, (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-02-28
Release date:2018-03-21
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Structure-based library design and fragment screening for the identification of reversible small Complement Factor D protease inhibitors
To Be Published
5NAR
  • Download 5nar
  • View 5nar
Molmil generated image of 5nar
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:Complement factor D, SULFATE ION, (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
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
  • Download 5naw
  • View 5naw
Molmil generated image of 5naw
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:Complement factor D, (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
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
5NB6
  • Download 5nb6
  • View 5nb6
Molmil generated image of 5nb6
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:Complement factor D, (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
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
5NB7
  • Download 5nb7
  • View 5nb7
Molmil generated image of 5nb7
COMPLEMENT FACTOR D
Descriptor:Complement factor D, DIMETHYL SULFOXIDE, 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
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 (1.33 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
5NBA
  • Download 5nba
  • View 5nba
Molmil generated image of 5nba
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:Complement factor D, (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
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
5MT0
  • Download 5mt0
  • View 5mt0
Molmil generated image of 5mt0
COMPLEMENT FACTOR D IN COMPLEX WITH A REVERSIBLE INDOLE CARBOXYLIC ACID BASED INHIBITOR
Descriptor:Complement factor D, 5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid, SULFATE ION
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-01-06
Release date:2017-02-15
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors.
J. Med. Chem., 60, 2017
5MT4
  • Download 5mt4
  • View 5mt4
Molmil generated image of 5mt4
COMPLEMENT FACTOR D IN COMPLEX WITH A REVERSIBLE BENZOIC ACID BASED INHIBITOR
Descriptor:Complement factor D, 2-[(phenylmethyl)carbamoylamino]benzoic acid
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-01-06
Release date:2017-02-15
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors.
J. Med. Chem., 60, 2017
5FAH
  • Download 5fah
  • View 5fah
Molmil generated image of 5fah
KALLIKREIN-7 IN COMPLEX WITH COMPOUND1
Descriptor:Kallikrein-7, ACETATE ION, (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-11
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBE
  • Download 5fbe
  • View 5fbe
Molmil generated image of 5fbe
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2
Descriptor:Complement factor D, GLYCEROL, methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBI
  • Download 5fbi
  • View 5fbi
Molmil generated image of 5fbi
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3B
Descriptor:Complement factor D, GLYCEROL, 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCK
  • Download 5fck
  • View 5fck
Molmil generated image of 5fck
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5
Descriptor:Complement factor D, 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, SULFATE ION
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCR
  • Download 5fcr
  • View 5fcr
Molmil generated image of 5fcr
MOUSE COMPLEMENT FACTOR D
Descriptor:Complement factor D, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ...
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
4RYC
  • Download 4ryc
  • View 4ryc
Molmil generated image of 4ryc
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:Renin, N-ACETYL-D-GLUCOSAMINE, 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide, ...
Authors:Ostermann, N.
Deposit date:2014-12-15
Release date:2015-03-25
Last modified:2015-04-22
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
4RYG
  • Download 4ryg
  • View 4ryg
Molmil generated image of 4ryg
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:Renin, N-ACETYL-D-GLUCOSAMINE, 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:2015-04-22
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
<12>