1ZXC
 
 | | Crystal structure of catalytic domain of TNF-alpha converting enzyme (TACE) with inhibitor | | Descriptor: | (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE, ADAM 17, ZINC ION | | Authors: | Levin, J.I, Chen, J.M, Laakso, L.M, Du, M, Schmid, J, Xu, W, Cummons, T, Xu, J, Zhang, Y, Jin, G, Cowling, R, Barone, D, Skotnicki, J.S. | | Deposit date: | 2005-06-07 | | Release date: | 2005-09-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Acetylenic TACE inhibitors. Part 2: SAR of six-membered cyclic sulfonamide hydroxamates.
Bioorg.Med.Chem.Lett., 15, 2005
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2A8H
 | | Crystal structure of catalytic domain of TACE with Thiomorpholine Sulfonamide Hydroxamate inhibitor | | Descriptor: | 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE, ADAM 17, ZINC ION | | Authors: | Levin, J.I, Chen, J.M, Laakso, L.M, Du, M, Schmid, J, Xu, W, Cummons, T, Xu, J, Jin, G, Barone, D, Skotnicki, J.S. | | Deposit date: | 2005-07-08 | | Release date: | 2006-02-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Acetylenic TACE inhibitors. Part 3: Thiomorpholine sulfonamide hydroxamates.
Bioorg.Med.Chem.Lett., 16, 2006
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1FM1
 | | SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR | | Descriptor: | CALCIUM ION, COLLAGENASE-3, N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE, ... | | Authors: | Moy, F.J, Chanda, P.K, Chen, J.M, Cosmi, S, Edris, W, Levin, J.I, Powers, R. | | Deposit date: | 2000-08-15 | | Release date: | 2001-08-15 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor.
J.Mol.Biol., 302, 2000
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1FLS
 | | SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR | | Descriptor: | CALCIUM ION, COLLAGENASE-3, N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE, ... | | Authors: | Moy, F.J, Chanda, P.K, Chen, J.M, Cosmi, S, Edris, W, Levin, J.I, Powers, R. | | Deposit date: | 2000-08-15 | | Release date: | 2001-08-15 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor.
J.Mol.Biol., 302, 2000
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3G42
 | | Crystal Structure of TACE with Tryptophan Sulfonamide Derivative Inhibitor | | Descriptor: | ADAM 17, N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan, ZINC ION | | Authors: | Xu, W, Park, K, Gopalsamy, A, Aplasca, A, Zhang, Y.H, Levin, J.I. | | Deposit date: | 2009-02-03 | | Release date: | 2009-05-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and activity of tryptophan sulfonamide derivatives as novel non-hydroxamate TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem., 17, 2009
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1ZTQ
 | | Crystal structure of the catalytic domain of MMP-13 complexed with WAY-033 | | Descriptor: | CALCIUM ION, Collagenase 3, N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE, ... | | Authors: | Wu, J, Rush III, T.S, Hotchandani, R, Du, X, Geck, M, Collins, E, Xu, Z.B, Skotnicki, J, Levin, J.I, Lovering, F. | | Deposit date: | 2005-05-27 | | Release date: | 2006-05-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of potent and selective MMP-13 inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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3QTF
 | | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity | | Descriptor: | (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Ingalls, C, Sutherland, A.G, Sonye, J.P, Eid, C.N, Golas, J, Liu, H, Boschelli, F, Hu, Y, Vogan, E.M, Levin, J.I. | | Deposit date: | 2011-02-22 | | Release date: | 2011-04-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5703 Å) | | Cite: | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity.
Bioorg.Med.Chem.Lett., 21, 2011
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3RKZ
 | | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model. | | Descriptor: | (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, Li, Z, Dushin, R.G, Nittoli, T, Otteng, M, Nikitenko, A, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Olland, A, Johnson, M, Levin, J.I. | | Deposit date: | 2011-04-18 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5693 Å) | | Cite: | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor which significantly decreases tumor volume in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
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3R92
 | | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. | | Descriptor: | (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E.M, Levin, J.I. | | Deposit date: | 2011-03-24 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5801 Å) | | Cite: | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
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3R91
 | | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. | | Descriptor: | (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Otteng, M, Ingalls, C, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Hu, Y, Levin, J.I. | | Deposit date: | 2011-03-24 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.579 Å) | | Cite: | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity.
Bioorg.Med.Chem.Lett., 21, 2011
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2PJT
 | | Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344 | | Descriptor: | CALCIUM ION, Collagenase 3, TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE, ... | | Authors: | Xu, Z, Huang, A, Lovering, F, Levin, J.I, Mosyak, L. | | Deposit date: | 2007-04-16 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket.
Bioorg.Med.Chem., 15, 2007
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2I47
 | | Crystal structure of catalytic domain of TACE with inhibitor | | Descriptor: | 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE, ADAM 17, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Xu, W, Condon, J.S, Lovering, F.E. | | Deposit date: | 2006-08-21 | | Release date: | 2006-12-05 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of potent and selective TACE inhibitors via the S1 pocket.
Bioorg.Med.Chem.Lett., 17, 2007
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3II5
 | | The Complex of wild-type B-RAF with Pyrazolo pyrimidine inhibitor | | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide, PHOSPHATE ION | | Authors: | Xu, W, Breger, D, Torres, N, Dutia, M, Powell, D, Ciszewski, G. | | Deposit date: | 2009-07-31 | | Release date: | 2009-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Non-hinge-binding pyrazolo[1,5-a]pyrimidines as potent B-Raf kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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