2Y80
 
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y7X
 | | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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6TNS
 | | PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide | | Descriptor: | 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | | Deposit date: | 2019-12-10 | | Release date: | 2020-01-01 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
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6TNR
 | | PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide | | Authors: | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | | Deposit date: | 2019-12-10 | | Release date: | 2020-01-01 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
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6Q74
 | | PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide | | Authors: | Convery, M.A, Rowland, P, Down, K, Barton, N. | | Deposit date: | 2018-12-12 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
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6Q6Y
 | | PI3K delta in complex with N(2chloro5phenylpyridin3yl)benzenesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide | | Authors: | Convery, M.A, Rowland, P, Down, K, Barton, N. | | Deposit date: | 2018-12-12 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
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6Q73
 | | PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide | | Authors: | Convery, M.A, Rowland, P, Down, K, Barton, N. | | Deposit date: | 2018-12-12 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
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7BDE
 | | HUMAN BCL6 BTB-DOMAIN IN COMPLEX WITH GSK137 | | Descriptor: | 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2020-12-21 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | GSK137, a potent small-molecule BCL6 inhibitor with in vivo activity, suppresses antibody responses in mice.
J.Biol.Chem., 297, 2021
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5WAW
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1SPU
 | | STRUCTURE OF OXIDOREDUCTASE | | Descriptor: | CALCIUM ION, COPPER (II) ION, COPPER AMINE OXIDASE | | Authors: | Wilmot, C.M, Phillips, S.E.V. | | Deposit date: | 1996-11-13 | | Release date: | 1997-03-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catalytic mechanism of the quinoenzyme amine oxidase from Escherichia coli: exploring the reductive half-reaction.
Biochemistry, 36, 1997
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9GK6
 | | ERAP1 in complex with 1-[2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(6-chloranyl-3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid, D-MALATE, ... | | Authors: | Convery, M, Rowland, P. | | Deposit date: | 2024-08-23 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.327 Å) | | Cite: | Optimization of Potent and Selective Cyclohexyl Acid ERAP1 Inhibitors Using Structure- and Property-Based Drug Design.
Acs Med.Chem.Lett., 15, 2024
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7POT
 | | PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide | | Descriptor: | N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Rowland, P, Convery, M. | | Deposit date: | 2021-09-09 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
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7POR
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7POS
 | | PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide | | Descriptor: | 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Rowland, P, Convery, M. | | Deposit date: | 2021-09-09 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
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7POP
 | | PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide | | Descriptor: | 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Rowland, P, Convery, M. | | Deposit date: | 2021-09-09 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
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1LVN
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1D6U
 | | CRYSTAL STRUCTURE OF E. COLI AMINE OXIDASE ANAEROBICALLY REDUCED WITH BETA-PHENYLETHYLAMINE | | Descriptor: | 2-PHENYLETHYLAMINE, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Wilmot, C.M, Hajdu, J, McPherson, M.J, Knowles, P.F, Phillips, S.E.V. | | Deposit date: | 1999-10-15 | | Release date: | 2000-02-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Visualization of dioxygen bound to copper during enzyme catalysis.
Science, 286, 1999
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1D6Z
 | | CRYSTAL STRUCTURE OF THE AEROBICALLY FREEZE TRAPPED RATE-DETERMINING CATALYTIC INTERMEDIATE OF E. COLI COPPER-CONTAINING AMINE OXIDASE. | | Descriptor: | 2-PHENYLETHYLAMINE, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Wilmot, C.M, Hajdu, J, McPherson, M.J, Knowles, P.F, Phillips, S.E.V. | | Deposit date: | 1999-10-16 | | Release date: | 2000-02-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Visualization of dioxygen bound to copper during enzyme catalysis.
Science, 286, 1999
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1D6Y
 | | CRYSTAL STRUCTURE OF E. COLI COPPER-CONTAINING AMINE OXIDASE ANAEROBICALLY REDUCED WITH BETA-PHENYLETHYLAMINE AND COMPLEXED WITH NITRIC OXIDE. | | Descriptor: | 2-PHENYLETHYLAMINE, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Wilmot, C.M, Hajdu, J, McPherson, M.J, Knowles, P.F, Phillips, S.E.V. | | Deposit date: | 1999-10-16 | | Release date: | 2000-02-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Visualization of dioxygen bound to copper during enzyme catalysis.
Science, 286, 1999
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9GJS
 | | ERAP1 in complex with 1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid, Endoplasmic reticulum aminopeptidase 1, ... | | Authors: | Rowland, P. | | Deposit date: | 2024-08-22 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | Optimization of Potent and Selective Cyclohexyl Acid ERAP1 Inhibitors Using Structure- and Property-Based Drug Design.
Acs Med.Chem.Lett., 15, 2024
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9GKE
 | | ERAP1 in complex with 1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3-benzothiazol-3-yl)acetamido]cyclohexane-1-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(2-oxidanylidene-5-phenyl-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid, Endoplasmic reticulum aminopeptidase 1, ... | | Authors: | Chung, C. | | Deposit date: | 2024-08-23 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.367 Å) | | Cite: | Optimization of Potent and Selective Cyclohexyl Acid ERAP1 Inhibitors Using Structure- and Property-Based Drug Design.
Acs Med.Chem.Lett., 15, 2024
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9GJN
 | | ERAP1 in complex with 1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Rowland, P. | | Deposit date: | 2024-08-22 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.717 Å) | | Cite: | Optimization of Potent and Selective Cyclohexyl Acid ERAP1 Inhibitors Using Structure- and Property-Based Drug Design.
Acs Med.Chem.Lett., 15, 2024
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2PNC
 | | Crystal Structure of Bovine Plasma Copper-Containing Amine Oxidase in Complex with Clonidine | | Descriptor: | 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Cendron, L, Holt, A, Smith, D.J, Zanotti, G, Rigo, A, Di Paolo, M.L. | | Deposit date: | 2007-04-24 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Multiple binding sites for substrates and modulators of semicarbazide-sensitive amine oxidases: kinetic consequences
Mol.Pharmacol., 73, 2008
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1TU5
 | | Crystal structure of bovine plasma copper-containing amine oxidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lunelli, M, Di Paolo, M.L, Biadene, M, Calderone, V, Scarpa, M, Battistutta, R, Rigo, A, Zanotti, G. | | Deposit date: | 2004-06-24 | | Release date: | 2005-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Crystal structure of amine oxidase from bovine serum.
J.Mol.Biol., 346, 2005
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5OY4
 | | GSK3beta complex with N-(6-(3,4-dihydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide | | Descriptor: | Glycogen synthase kinase-3 beta, Proto-oncogene FRAT1, SULFATE ION, ... | | Authors: | Bax, B.D, Convery, M.A. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | From PIM1 to PI3K delta via GSK3 beta : Target Hopping through the Kinome.
ACS Med Chem Lett, 8, 2017
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