1X7A
 
 | | Porcine Factor IXa Complexed to 1-{3-[amino(imino)methyl]phenyl}-N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | | 分子名称: | 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, Coagulation Factor IX, light chain, ... | | 著者 | Alexander, R.S, Smallwood, A.M, Smallheer, J.M, Wang, J, Wang, S, Nakajima, S, Rossi, K.A, Barbera, F, Burdick, D, Luettgen, J.M. | | 登録日 | 2004-08-13 | | 公開日 | 2005-08-16 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | SAR and factor IXa crystal structure of a dual inhibitor of factors IXa and Xa
Bioorg.Med.Chem.Lett., 14, 2004
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5MXD
 | | BACE-1 IN COMPLEX WITH LIGAND 32397778 | | 分子名称: | Beta-secretase 1, CHLORIDE ION, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine | | 著者 | Alexander, R. | | 登録日 | 2017-01-23 | | 公開日 | 2018-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Human Beta Secretase 1 In Complex With Ligand 32397778
to be published
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3CS7
 | | FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one | | 分子名称: | 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one, CALCIUM ION, Coagulation factor X | | 著者 | Alexander, R.S. | | 登録日 | 2008-04-09 | | 公開日 | 2008-07-08 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa.
Bioorg.Med.Chem.Lett., 18, 2008
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1Z6E
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2G00
 | | Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide | | 分子名称: | 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE, Coagulation factor X | | 著者 | Alexander, R.S. | | 登録日 | 2006-02-10 | | 公開日 | 2006-10-03 | | 最終更新日 | 2017-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties.
Bioorg.Med.Chem.Lett., 16, 2006
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2FZZ
 | | Factor Xa in complex with the inhibitor 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-(((3r)-3-hydroxy-1-pyrrolidinyl)methyl)-4-biphenylyl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7h-pyrazolo[3,4-c]pyridin-7-one | | 分子名称: | 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE, Coagulation factor X | | 著者 | Alexander, R.S. | | 登録日 | 2006-02-10 | | 公開日 | 2006-06-27 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa.
Bioorg.Med.Chem.Lett., 16, 2006
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2P16
 | | Factor Xa in Complex with the Inhibitor APIXABAN (BMS-562247) AKA 1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3, 4-C]PYRIDINE-3-CARBOXAMIDE | | 分子名称: | 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE, CALCIUM ION, Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) | | 著者 | Alexander, R. | | 登録日 | 2007-03-02 | | 公開日 | 2007-10-16 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of 1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-c]pyridine-3-carboxamide (Apixaban, BMS-562247), a Highly Potent, Selective, Efficacious, and Orally Bioavailable Inhibitor of Blood Coagulation Factor Xa.
J.Med.Chem., 50, 2007
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1HVA
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8CA2
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6CA2
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4CA2
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3M35
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3M36
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3M37
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5CA2
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8E2M
 | | Bruton's tyrosine kinase (BTK) with compound 13 | | 分子名称: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK | | 著者 | Alexander, R, Milligan, C.M. | | 登録日 | 2022-08-15 | | 公開日 | 2022-11-16 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.904 Å) | | 主引用文献 | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 65, 2022
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9CA2
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1AUJ
 | | BOVINE TRYPSIN COMPLEXED TO META-CYANO-BENZYLIC INHIBITOR | | 分子名称: | 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID, CALCIUM ION, TRYPSIN | | 著者 | Alexander, R, Smallwood, A, Kettner, C. | | 登録日 | 1997-08-28 | | 公開日 | 1998-10-14 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | New inhibitors of thrombin and other trypsin-like proteases: hydrogen bonding of an aromatic cyano group with a backbone amide of the P1 binding site replaces binding of a basic side chain.
Biochemistry, 36, 1997
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5UE4
 | | proMMP-9desFnII complexed to JNJ0966 INHIBITOR | | 分子名称: | CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ... | | 著者 | Alexander, R.S, Spurlino, J, Milligan, C. | | 登録日 | 2016-12-29 | | 公開日 | 2017-09-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
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5UE3
 | | proMMP-9desFnII | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ... | | 著者 | Alexander, R.S, Spurlino, J, Milligan, C. | | 登録日 | 2016-12-29 | | 公開日 | 2017-09-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.599 Å) | | 主引用文献 | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.
J. Biol. Chem., 292, 2017
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1AZ8
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3U6A
 | | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | | 分子名称: | Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION | | 著者 | Spurlino, J.C, Alexander, R.S. | | 登録日 | 2011-10-12 | | 公開日 | 2011-11-09 | | 最終更新日 | 2013-09-04 | | 実験手法 | X-RAY DIFFRACTION (2.199 Å) | | 主引用文献 | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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1KIG
 | | BOVINE FACTOR XA | | 分子名称: | ANTICOAGULANT PEPTIDE, FACTOR XA | | 著者 | Wei, A, Alexander, R, Chang, C.-H. | | 登録日 | 1997-04-24 | | 公開日 | 1998-10-28 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Unexpected binding mode of tick anticoagulant peptide complexed to bovine factor Xa.
J.Mol.Biol., 283, 1998
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | 分子名称: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | 著者 | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | 登録日 | 2015-07-16 | | 公開日 | 2015-09-30 | | 最終更新日 | 2015-11-04 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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1RD4
 | | An allosteric inhibitor of LFA-1 bound to its I-domain | | 分子名称: | 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE, Integrin alpha-L | | 著者 | Crump, M.P, Ceska, T.A, Spyracopoulos, L, Henry, A, Archibald, S.C, Alexander, R, Taylor, R.J, Findlow, S.C, O'Connell, J, Robinson, M.K, Shock, A. | | 登録日 | 2003-11-05 | | 公開日 | 2004-03-30 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure of an allosteric inhibitor of LFA-1 bound to the I-domain studied by crystallography, NMR, and calorimetry
Biochemistry, 43, 2004
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