Author results

6QSW
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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
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor PKF
To Be Published
6QSX
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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
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor NVP-LNP023
To Be Published
2V0Z
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CRYSTAL STRUCTURE OF RENIN WITH INHIBITOR 10 (ALISKIREN)
Descriptor:RENIN, N-ACETYL-D-GLUCOSAMINE, ALISKIREN
Authors:Rahuel, J., Rasetti, V., Maibaum, J., Rueger, H., Goschke, R., Cohen, N.C., Stutz, S., Cumin, F., Fuhrer, W., Wood, J.M., Grutter, M.G.
Deposit date:2007-05-21
Release date:2007-07-03
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
2V10
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CRYSTAL STRUCTURE OF RENIN WITH INHIBITOR 9
Descriptor:RENIN, (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
Authors:Rahuel, J., Rasetti, V., Maibaum, J., Rueger, H., Goschke, R., Cohen, N.C., Stutz, S., Cumin, F., Fuhrer, W., Wood, J.M., Grutter, M.G.
Deposit date:2007-05-21
Release date:2007-07-03
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
2V11
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CRYSTAL STRUCTURE OF RENIN WITH INHIBITOR 6
Descriptor:RENIN, (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
Authors:Rahuel, J., Rasetti, V., Maibaum, J., Rueger, H., Goschke, R., Cohen, N.C., Stutz, S., Cumin, F., Fuhrer, W., Wood, J.M., Grutter, M.G.
Deposit date:2007-05-21
Release date:2007-07-03
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
2V12
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CRYSTAL STRUCTURE OF RENIN WITH INHIBITOR 8
Descriptor:RENIN, N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
Authors:Rahuel, J., Rasetti, V., Maibaum, J., Rueger, H., Goschke, R., Cohen, N.C., Stutz, S., Cumin, F., Fuhrer, W., Wood, J.M., Grutter, M.G.
Deposit date:2007-05-21
Release date:2007-07-03
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
2V13
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CRYSTAL STRUCTURE OF RENIN WITH INHIBITOR 7
Descriptor:RENIN, N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
Authors:Rahuel, J., Rasetti, V., Maibaum, J., Rueger, H., Goschke, R., Cohen, N.C., Stutz, S., Cumin, F., Fuhrer, W., Wood, J.M., Grutter, M.G.
Deposit date:2007-05-21
Release date:2008-07-08
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
2V16
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CRYSTAL STRUCTURE OF RENIN WITH INHIBITOR 3
Descriptor:RENIN, METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE
Authors:Rahuel, J., Rasetti, V., Maibaum, J., Rueger, H., Goschke, R., Cohen, N.C., Stutz, S., Cumin, F., Fuhrer, W., Wood, J.M., Grutter, M.G.
Deposit date:2007-05-22
Release date:2008-07-08
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Chem.Biol., 7, 2000
6QMR
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (S)-2-(2-((3'-(1-AMINO-2-HYDROXYETHYL)-[1,1'-BIPHENYL]-3-YL)METHOXY)PHENYL)ACETIC ACID
Descriptor:Complement factor D, 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
Authors:Karki, R., Powers, J., Mainolfi, N., Anderson, K., Belanger, D., Liu, D., Jendza, K., Gelin, C.F., Solovay, C., Mac Sweeeny, A., Delgado, O., Crowley, M., Liao, S.-M., Argikar, U.A., Flohr, S., La Bonte, L.R., Lorthiois, E.L., Vulpetti, A., Cumin, F., Brown, A., Adams, C., Jaffee, B., Mogi, M.
Deposit date:2019-02-08
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6QMT
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 2-(2-(3'-(AMINOMETHYL)-[1,1'-BIPHENYL]-3-CARBOXAMIDO)PHENYL)ACETIC ACID
Descriptor:Complement factor D, 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Authors:Karki, R., Powers, J., Mainolfi, N., Anderson, K., Belanger, D., Liu, D., Jendza, K., Gelin, C.F., Solovay, C., Mac Sweeeny, A., Delgado, O., Crowley, M., Liao, S.-M., Argikar, U.A., Flohr, S., La Bonte, L.R., Lorthiois, E.L., Vulpetti, A., Cumin, F., Brown, A., Adams, C., Jaffee, B., Mogi, M.
Deposit date:2019-02-08
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6RAV
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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:2019-08-14
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
4PYV
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH COMPOUND4
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate, ...
Authors:Ostermann, N., Zink, F.
Deposit date:2014-03-28
Release date:2014-10-08
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
4Q1N
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STRUCTURE-BASED DESIGN OF 4-HYDROXY-3,5-SUBSTITUTED PIPERIDINES AS DIRECT RENIN INHIBITORS
Descriptor:Renin, DIMETHYL SULFOXIDE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Schiering, N., D'Arcy, A., Irie, O., Yokokawa, F.
Deposit date:2014-04-04
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
4GJ5
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-AMQ838 (COMPOUND 5)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-03-06
Last modified:2013-04-10
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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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-AYZ832 (COMPOUND 6A)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-03-06
Last modified:2013-04-10
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
4GJ7
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BCA079 (COMPOUND 12A)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-03-06
Last modified:2018-04-04
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
4GJ8
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH PKF909-724 (COMPOUND 3)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJ9
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH GP055321 (COMPOUND 4)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJA
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-AYL747 (COMPOUND 5)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJB
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BBV031 (COMPOUND 6)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJC
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BCH965 (COMPOUND 9)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJD
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BGQ311 (COMPOUND 12)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
5FAH
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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
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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
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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
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