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1S17
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IDENTIFICATION OF NOVEL POTENT BICYCLIC PEPTIDE DEFORMYLASE INHIBITORS
Descriptor:Peptide deformylase, NICKEL (II) ION, 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE, ...
Authors:Molteni, V., He, X., Nabakka, J., Yang, K., Kreusch, A., Gordon, P., Bursulaya, B., Ryder, N.S., Goldberg, R., He, Y.
Deposit date:2004-01-05
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Identification of novel potent bicyclic peptide deformylase inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
1T32
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A DUAL INHIBITOR OF THE LEUKOCYTE PROTEASES CATHEPSIN G AND CHYMASE WITH THERAPEUTIC EFFICACY IN ANIMALS MODELS OF INFLAMMATION
Descriptor:Cathepsin G, SULFATE ION, 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID
Authors:de Garavilla, L., Greco, M.N., Giardino, E.C., Wells, G.I., Haertlein, B.J., Kauffman, J.A., Corcoran, T.W., Derian, C.K., Eckardt, A.J., Abraham, W.M., Sukumar, N., Chen, Z., Pineda, A.O., Mathews, F.S., Di Cera, E., Andrade-Gordon, P., Damiano, B.P., Maryanoff, B.E.
Deposit date:2004-04-23
Release date:2005-03-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A novel, potent dual inhibitor of the leukocyte proteases cathepsin G and chymase: molecular mechanisms and anti-inflammatory activity in vivo.
J.Biol.Chem., 280, 2005
1KYN
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CATHEPSIN-G
Descriptor:cathepsin G, (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSPHONIC ACID
Authors:Greco, M.N., Hawkins, M.J., Powell, E.T., Almond Jr., H.R., Corcoran, T.W., De Garavilla, L., Kauffman, J.A., Recacha, R., Chattopadhyay, D., Andrade-Gordon, P., Maryanoff, B.E.
Deposit date:2002-02-05
Release date:2002-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Nonpeptide inhibitors of cathepsin G: optimization of a novel beta-ketophosphonic acid lead by structure-based drug design.
J.Am.Chem.Soc., 124, 2002
1NC6
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POTENT, SMALL MOLECULE INHIBITORS OF HUMAN MAST CELL TRYPTASE. ANTI-ASTHMATIC ACTION OF A DIPEPTIDE-BASED TRANSITION STATE ANALOGUE CONTAINING BENZOTHIAZOLE KETONE
Descriptor:Trypsinogen, CALCIUM ION, SULFATE ION, ...
Authors:Costanzo, M.J., Yabut, S.C., Almond Jr., H.R., Andrade-Gordon, P., Corcoran, T.W., de Garavilla, L., Kauffman, J.A., Abraham, W.M., Recacha, R., Chattopadhyay, D., Maryanoff, B.E.
Deposit date:2002-12-04
Release date:2003-09-23
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent, Small-Molecule Inhibitors of Human Mast Cell Tryptase. Antiasthmatic Action of a Dipeptide-Based Transition-State Analogue Containing a Benzothiazole Ketone.
J.Med.Chem., 46, 2003
1T31
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A DUAL INHIBITOR OF THE LEUKOCYTE PROTEASES CATHEPSIN G AND CHYMASE WITH THERAPEUTIC EFFICACY IN ANIMALS MODELS OF INFLAMMATION
Descriptor:Chymase, N-ACETYL-D-GLUCOSAMINE, SULFATE ION, ...
Authors:de Garavilla, L., Greco, M.N., Giardino, E.C., Wells, G.I., Haertlein, B.J., Kauffman, J.A., Corcoran, T.W., Derian, C.K., Eckardt, A.J., Abraham, W.M., Sukumar, N., Chen, Z., Pineda, A.O., Mathews, F.S., Di Cera, E., Andrade-Gordon, P., Damiano, B.P., Maryanoff, B.E., Pereira, P.J.B., Wang, Z.M., Rubin, H., Huber, R., Bode, W., Schechter, N.M., Strobl, S.
Deposit date:2004-04-23
Release date:2005-03-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A novel, potent dual inhibitor of the leukocyte proteases cathepsin G and chymase: molecular mechanisms and anti-inflammatory activity in vivo.
J.Biol.Chem., 280, 2005
1AY6
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THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUGEN, ...
Authors:Ganesh, V., Maryanoff, B.E., Tulinsky, A.
Deposit date:1997-11-14
Release date:1998-03-18
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif
Bioorg.Med.Chem.Lett., 6, 1996
1TMB
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MOLECULAR BASIS FOR THE INHIBITION OF HUMAN ALPHA-THROMBIN BY THE MACROCYCLIC PEPTIDE CYCLOTHEONAMIDE A
Descriptor:ALPHA-THROMBIN (SMALL SUBUNIT), ALPHA-THROMBIN (LARGE SUBUNIT), HIRUGEN, ...
Authors:Qiu, X., Padmanabhan, K.P., Maryanoff, B.E., Tulinsky, A.
Deposit date:1993-05-27
Release date:1994-01-31
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular basis for the inhibition of human alpha-thrombin by the macrocyclic peptide cyclotheonamide A.
Proc.Natl.Acad.Sci.USA, 90, 1993
2HH5
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CRYSTAL STRUCTURE OF CATHEPSIN S IN COMPLEX WITH A ZINC MEDIATED NON-COVALENT ARYLAMINOETHYL AMIDE
Descriptor:Cathepsin S, ZINC ION, CHLORIDE ION, ...
Authors:Spraggon, G., Hornsby, M., Lesley, S.A., Tully, D.C., Harris, J.L., Karenewsky, D.S.
Deposit date:2006-06-27
Release date:2006-08-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers.
Bioorg.Med.Chem.Lett., 16, 2006
2HHN
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CATHEPSIN S IN COMPLEX WITH NON COVALENT ARYLAMINOETHYL AMIDE.
Descriptor:Cathepsin S, SULFATE ION, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE
Authors:Spraggon, G., Hornsby, M., Lesley, S.A., Tully, D.C., Harris, J.L., Karenewsky, D.S., Kulathila, R., Clark, K.
Deposit date:2006-06-28
Release date:2007-05-08
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers
Bioorg.Med.Chem.Lett., 16, 2006
5FED
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EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE INHIBITOR.
Descriptor:Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M., Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FEE
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EGFR KINASE DOMAIN T790M MUTANT IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE INHIBITOR.
Descriptor:Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M., Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FEQ
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EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE
Descriptor:Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
Authors:DiDonato, M., Spraggon, G.
Deposit date:2015-12-17
Release date:2016-07-27
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5W5J
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IDENTIFICATION OF POTENT AND SELECTIVE RIPK2 INHIBITORS FOR THE TREATMENT OF INFLAMMATORY DISEASES
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide, SULFATE ION
Authors:Kreusch, A., Spraggon, G.
Deposit date:2017-06-15
Release date:2017-10-25
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
5W5O
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IDENTIFICATION OF POTENT AND SELECTIVE RIPK2 INHIBITORS FOR THE TREATMENT OF INFLAMMATORY DISEASES.
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
Authors:Kreusch, A., Spraggon, G.
Deposit date:2017-06-15
Release date:2017-10-25
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
2ZA5
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CRYSTAL STRUCTURE OF HUMAN TRYPTASE WITH POTENT NON-PEPTIDE INHIBITOR
Descriptor:Tryptase beta 2, (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone
Authors:Spurlino, J.C., Barnakov, S.A., Lewandowski, F., Milligan, C.
Deposit date:2007-10-02
Release date:2008-02-26
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008