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3EDZ
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BU of 3edz by Molmil
Crystal structure of catalytic domain of TACE with hydroxamate inhibitor
Descriptor: ADAM 17, CITRIC ACID, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Mazzola, R.D, Zhu, Z, Sinning, L, McKittrick, B, Lavey, B, Spitler, J, Kozlowski, J, Neng-Yang, S, Zhou, G, Guo, Z, Orth, P, Madison, V, Sun, J, Lundell, D, Niu, X.
Deposit date:2008-09-03
Release date:2008-09-23
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
2A4G
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BU of 2a4g by Molmil
Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound
Descriptor: ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ...
Authors:Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K.
Deposit date:2005-06-28
Release date:2006-07-04
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
3UUO
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BU of 3uuo by Molmil
The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia
Descriptor: 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Ho, G.D, Yang, S, Smotryski, J, Bercovici, A, Nechuta, T, Smith, E.M, McElroy, W, Tan, Z, Tulshian, D, Mckittrick, B, Greenlee, W.J, Hruza, A, Xiao, L, Rindgen, D, Guzzi, M, Zhang, X, Bleickardt, C, Mullins, D, Hodgson, R.
Deposit date:2011-11-28
Release date:2012-01-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
3E8R
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BU of 3e8r by Molmil
Crystal structure of catalytic domain of TACE with hydroxamate inhibitor
Descriptor: (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide, ADAM 17, CITRIC ACID, ...
Authors:Orth, P.
Deposit date:2008-08-20
Release date:2008-10-21
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
2GVF
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BU of 2gvf by Molmil
HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021
Descriptor: (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ...
Authors:Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V.
Deposit date:2006-05-02
Release date:2007-01-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
2A4R
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BU of 2a4r by Molmil
HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound.
Descriptor: NS3 protease/helicase, Ns4a peptide, ZINC ION, ...
Authors:Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2A4Q
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BU of 2a4q by Molmil
HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
Descriptor: (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ...
Authors:Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
4R91
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BU of 4r91 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Caldwell, J.P, Strickland, C.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R92
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BU of 4r92 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
Authors:Orth, P, Strickland, C, Caldwell, J.P.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R95
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BU of 4r95 by Molmil
BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Strickland, C, Caldwell, J.P.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R8Y
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BU of 4r8y by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Descriptor: (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Caldwell, J.P, Strickland, C.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4R93
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BU of 4r93 by Molmil
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium
Descriptor: 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P, Strickland, C, Caldwell, J.P.
Deposit date:2014-09-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
3LGP
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BU of 3lgp by Molmil
Crystal structure of catalytic domain of tace with benzimidazolyl-thienyl-tartrate based inhibitor
Descriptor: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide, Disintegrin and metalloproteinase domain-containing protein 17, ZINC ION
Authors:Orth, P.
Deposit date:2010-01-21
Release date:2010-07-28
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure and activity relationships of tartrate-based TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
2OC7
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BU of 2oc7 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC8
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BU of 2oc8 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC1
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BU of 2oc1 by Molmil
Structure of the HCV NS3/4A Protease Inhibitor CVS4819
Descriptor: (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBO
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BU of 2obo by Molmil
Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776
Descriptor: BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
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BU of 2obq by Molmil
Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization
Descriptor: Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
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BU of 2oc0 by Molmil
Structure of NS3 complexed with a ketoamide inhibitor SCh491762
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
3KME
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BU of 3kme by Molmil
Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor
Descriptor: (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ...
Authors:Orth, P.
Deposit date:2009-11-10
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009
3KMC
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BU of 3kmc by Molmil
Crystal structure of catalytic domain of TACE with tartrate-based inhibitor
Descriptor: (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ...
Authors:Orth, P.
Deposit date:2009-11-10
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2009

217705

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