1X7A
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![BU of 1x7a by Molmil](/molmil-images/mine/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 | Descriptor: | 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, ... | Authors: | 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. | Deposit date: | 2004-08-13 | Release date: | 2005-08-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | 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
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![BU of 5mxd by Molmil](/molmil-images/mine/5mxd) | BACE-1 IN COMPLEX WITH LIGAND 32397778 | Descriptor: | Beta-secretase 1, CHLORIDE ION, ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine | Authors: | Alexander, R. | Deposit date: | 2017-01-23 | Release date: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Human Beta Secretase 1 In Complex With Ligand 32397778 to be published
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3CS7
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![BU of 3cs7 by Molmil](/molmil-images/mine/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 | Descriptor: | 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 | Authors: | Alexander, R.S. | Deposit date: | 2008-04-09 | Release date: | 2008-07-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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
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![BU of 2g00 by Molmil](/molmil-images/mine/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 | Descriptor: | 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 | Authors: | Alexander, R.S. | Deposit date: | 2006-02-10 | Release date: | 2006-10-03 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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
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![BU of 2fzz by Molmil](/molmil-images/mine/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 | Descriptor: | 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 | Authors: | Alexander, R.S. | Deposit date: | 2006-02-10 | Release date: | 2006-06-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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
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![BU of 2p16 by Molmil](/molmil-images/mine/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 | Descriptor: | 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) | Authors: | Alexander, R. | Deposit date: | 2007-03-02 | Release date: | 2007-10-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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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![BU of 3m35 by Molmil](/molmil-images/mine/3m35) | |
3M36
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3M37
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5CA2
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8E2M
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![BU of 8e2m by Molmil](/molmil-images/mine/8e2m) | Bruton's tyrosine kinase (BTK) with compound 13 | Descriptor: | (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 | Authors: | Alexander, R, Milligan, C.M. | Deposit date: | 2022-08-15 | Release date: | 2022-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | 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
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![BU of 1auj by Molmil](/molmil-images/mine/1auj) | BOVINE TRYPSIN COMPLEXED TO META-CYANO-BENZYLIC INHIBITOR | Descriptor: | 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Alexander, R, Smallwood, A, Kettner, C. | Deposit date: | 1997-08-28 | Release date: | 1998-10-14 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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
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![BU of 5ue4 by Molmil](/molmil-images/mine/5ue4) | proMMP-9desFnII complexed to JNJ0966 INHIBITOR | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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
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![BU of 5ue3 by Molmil](/molmil-images/mine/5ue3) | proMMP-9desFnII | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | 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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![BU of 1az8 by Molmil](/molmil-images/mine/1az8) | BOVINE TRYPSIN COMPLEXED TO BIS-PHENYLAMIDINE INHIBITOR | Descriptor: | +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE, TRYPSIN | Authors: | Alexander, R, Smallwood, A. | Deposit date: | 1997-11-26 | Release date: | 1999-01-13 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Unexpected Binding Mode of a Bis-Phenylamidine Factor Xa Inhibitor Complexed to Bovine Trypsin To be Published
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3U6A
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![BU of 3u6a by Molmil](/molmil-images/mine/3u6a) | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | Descriptor: | 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 | Authors: | Spurlino, J.C, Alexander, R.S. | Deposit date: | 2011-10-12 | Release date: | 2011-11-09 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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1KIG
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![BU of 1kig by Molmil](/molmil-images/mine/1kig) | BOVINE FACTOR XA | Descriptor: | ANTICOAGULANT PEPTIDE, FACTOR XA | Authors: | Wei, A, Alexander, R, Chang, C.-H. | Deposit date: | 1997-04-24 | Release date: | 1998-10-28 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Unexpected binding mode of tick anticoagulant peptide complexed to bovine factor Xa. J.Mol.Biol., 283, 1998
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5CLM
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![BU of 5clm by Molmil](/molmil-images/mine/5clm) | 1,4-Oxazine BACE1 inhibitors | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | Authors: | 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. | Deposit date: | 2015-07-16 | Release date: | 2015-09-30 | Last modified: | 2015-11-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | 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
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![BU of 1rd4 by Molmil](/molmil-images/mine/1rd4) | An allosteric inhibitor of LFA-1 bound to its I-domain | Descriptor: | 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE, Integrin alpha-L | Authors: | 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. | Deposit date: | 2003-11-05 | Release date: | 2004-03-30 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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