Author results

5Y3U
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NMR-BASED MODEL OF THE 22 AMINO ACID PEPTIDE IN POLYSIALYLTRANSFERASE DOMAIN (PSTD) OF THE POLYSIALYLTRANSFERASE ST8SIA IV IN THE PRESENCE OF POLYSIALIC ACID (POLYSIA)
Descriptor:PSTD-22AA-PolySia
Authors:Liao, S.M., Liu, X.H., Lu, B., Peng, L.X., Chen, D., Huang, R.B., Zhou, G.P.
Deposit date:2017-07-31
Release date:2017-11-29
Method:SOLUTION NMR
Cite:NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV in the Presence of Polysialic Acid (PolySia)
To Be Published
5Y22
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NMR-BASED MODEL OF THE 22 AMINO ACID PEPTIDE IN POLYSIALYLTRANSFERASE DOMAIN (PSTD) OF THE POLYSIALYLTRANSFERASE ST8SIA IV
Descriptor:22AA-PSTD peptide
Authors:Lu, B., Liao, S.M., Huang, J.M., Lu, Z.L., Chen, D., Liu, X.H., Zhou, G.P., Huang, R.B.
Deposit date:2017-07-23
Release date:2017-11-29
Method:SOLUTION NMR
Cite:NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV
To Be Published
6T8W
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COMPLEMENT FACTOR B IN COMPLEX WITH (-)-4-(1-((5,7-DIMETHYL-1H-INDOL-4-YL)METHYL)PIPERIDIN-2-YL)BENZOIC ACID
Descriptor:Complement factor B, SULFATE ION, 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, ...
Authors:Mainolfi, N., Ehara, T., Karki, R.G., Anderson, K., Sweeney, A.M., Wiesmann, C., Adams, C., Mainolfi, N., Liao, S.M., Argikar, U.A., Jendza, K., Zhang, C., Powers, J., Klosowski, D.W., Crowley, M., Kawanami, T., Ding, J., April, M., Forster, C., Wu, M.S., Capparelli, M., Ramqaj, R., Solovay, C., Cumin, F., Smith, T.M., Ferrara, L., Lee, W., Long, D., Prentiss, M., Erkenez, A.D., Yang, L., Fang, L., Sellner, H., Sirockin, F., Valeur, E., Erbel, P., Ramage, P., Gerhartz, B., Schubart, A., Flohr, S., Gradoux, N., Feifel, R., Vogg, B., Wiesmann, C., Maibaum, J., Eder, J., Sedrani, R., Harrison, R.A., Mogi, M., Jaffee, B.D., Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 2020
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:2019-10-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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:2019-09-25
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
6T8U
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COMPLEMENT FACTOR B IN COMPLEX WITH 5-BROMO-3-CHLORO-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-7-METHYL-1H-INDOL-4-AMINE
Descriptor:Complement factor B, 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, SULFATE ION
Authors:Mainolfi, N., Ehara, T., Karki, R.G., Anderson, K., Mac Sweeney, A., Wiesmann, C., Adams, C., Liao, S.-M., Argikar, U.A., Jendza, K., Zhang, C., Powers, J., Klosowski, D.W., Crowley, M., Kawanami, T., Ding, J., April, M., Forster, C., Serrano-Wu, M., Capparelli, M., Ramqaj, R., Solovay, C., Cumin, F., Smith, T.M., Ferrara, L., Lee, W., Long, D., Prentiss, M., De Erkenez, A., Yang, L., Fang, L., Sellner, H., Sirockin, F., Valeur, E., Erbel, P., Ramage, P., Gerhartz, B., Schubart, A., Flohr, S., Gradoux, N., Feifel, R., Vogg, B., Maibaum, J., Eder, J., Sedrani, R., Harrison, R.A., Mogi, M., Jaffee, B.D., Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 2020
6T8V
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COMPLEMENT FACTOR B IN COMPLEX WITH (S)-5,7-DIMETHYL-4-((2-PHENYLPIPERIDIN-1-YL)METHYL)-1H-INDOLE
Descriptor:Complement factor B, SULFATE ION, 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, ...
Authors:Mainolfi, N., Ehara, T., Karki, R.G., Anderson, K., Mac Sweeney, A., Wiesmann, C., Adams, C., Mainolfi, N., Liao, S.-M., Argikar, U.A., Jendza, K., Zhang, C., Powers, J., Klosowski, D.W., Crowley, M., Kawanami, T., Ding, J., April, M., Forster, C., Serrano-Wu, M., Capparelli, M., Ramqaj, R., Solovay, C., Cumin, F., Smith, T.M., Ferrara, L., Lee, W., Long, D., Prentiss, M., De Erkenez, A., Yang, L., Fang, L., Sellner, H., Sirockin, F., Valeur, E., Erbel, P., Ramage, P., Gerhartz, B., Schubart, A., Flohr, S., Gradoux, N., Feifel, R., Vogg, B., Wiesmann, C., Maibaum, J., Eder, J., Sedrani, R., Harrison, R.A., Mogi, M., Jaffee, B.D., Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 2020
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
5FCK
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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
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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
5NAR
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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
5NAT
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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
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
5NAW
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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
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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
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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
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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
6AHZ
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THE NMR STRUCTURE OF THE POLYSIALYLTRANSEFERASE DOMAIN (PSTD) IN POLYSIALYLTRANSFERASE ST8SIAIV
Descriptor:CMP-N-acetylneuraminate-poly-alpha-2,8-sialyltransferase
Authors:Liu, X.H., Lu, B., Peng, L.X., Liao, S.M., Zhou, F., Chen, D., Lu, Z.L., Zhou, G.P., Huang, R.B.
Deposit date:2018-08-21
Release date:2018-10-24
Method:SOLUTION NMR
Cite:The inhibition of polysialyltransferase ST8siaIV through heparin binding to a polysialyltransferase domain
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:2019-10-09
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019