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5F00
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BU of 5f00 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
Descriptor: (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F02
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BU of 5f02 by Molmil
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
Descriptor: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZX
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BU of 5ezx by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F01
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BU of 5f01 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide
Descriptor: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
4KIK
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BU of 4kik by Molmil
Human IkB kinase beta
Descriptor: Inhibitor of nuclear factor kappa-B kinase subunit beta, K-252A
Authors:Liu, S, Mosyak, L.
Deposit date:2013-05-02
Release date:2013-06-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Crystal Structure of a Human I kappa B Kinase beta Asymmetric Dimer.
J.Biol.Chem., 288, 2013
5EDE
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BU of 5ede by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(NCC2OCCC2)=O)c(nn3c4ccc(cc4)Cl)C, micromolar IC50=0.217
Descriptor: 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDH
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BU of 5edh by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n4c(C)n1c(nc(n1)CCc2nc(nn2C)N3CCCC3)c(c4)CC, micromolar IC50=0.0037753
Descriptor: 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDI
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BU of 5edi by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(n1nc(nc1c(c2)C)CCc3nc(nn3C)N4CCCC4)C)Cl, micromolar IC50=0.000279
Descriptor: 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDC
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BU of 5edc by Molmil
human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A
Descriptor: 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid, Fatty acid-binding protein, adipocyte, ...
Authors:Rudolph, M.G, Ehler, A.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDG
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BU of 5edg by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(nc([nH]1)Cl)c2ccccc2)C4=NN(c3cccc(c3)OC(F)(F)F)C=CC4=O, micromolar IC50=0.029618
Descriptor: 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one, MAGNESIUM ION, ZINC ION, ...
Authors:Joseph, C, Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDB
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BU of 5edb by Molmil
human fatty acid binding protein 4 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid at 1.18A
Descriptor: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid, Fatty acid-binding protein, adipocyte
Authors:Rudolph, M.G, Ehler, A.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F03
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BU of 5f03 by Molmil
TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid
Descriptor: (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2
Authors:Banner, D, Benz, J, Joseph, C, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5CBA
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BU of 5cba by Molmil
3B4 in complex with CXCL13 - 3B4-CXCL13
Descriptor: 1,2-ETHANEDIOL, 3b4 heavy chain, 3b4 light chain, ...
Authors:Tu, C, Bard, J, Mosyak, L.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
2XC0
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BU of 2xc0 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBV
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BU of 2xbv by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBX
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BU of 2xbx by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBY
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BU of 2xby by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XC5
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BU of 2xc5 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
Deposit date:2010-04-16
Release date:2010-08-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBW
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BU of 2xbw by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XC4
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BU of 2xc4 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
Deposit date:2010-04-16
Release date:2010-08-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
1F45
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BU of 1f45 by Molmil
HUMAN INTERLEUKIN-12
Descriptor: INTERLEUKIN-12 ALPHA CHAIN, INTERLEUKIN-12 BETA CHAIN, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Yoon, C, Johnston, S.C, Tang, J, Tobin, J.F, Somers, W.S.
Deposit date:2000-06-07
Release date:2001-06-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Charged residues dominate a unique interlocking topography in the heterodimeric cytokine interleukin-12.
EMBO J., 19, 2000
1F42
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BU of 1f42 by Molmil
THE P40 DOMAIN OF HUMAN INTERLEUKIN-12
Descriptor: 5-MERCAPTO-2-NITRO-BENZOIC ACID, INTERLEUKIN-12 BETA CHAIN, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Yoon, C, Johnston, S.C, Tang, J, Tobin, J.F, Somers, W.S.
Deposit date:2000-06-07
Release date:2001-06-13
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Charged residues dominate a unique interlocking topography in the heterodimeric cytokine interleukin-12.
EMBO J., 19, 2000
7AMA
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BU of 7ama by Molmil
IL-17A in complex with small molecule modulators
Descriptor: Interleukin-17A, ~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
Authors:Hakansson, M, Kimbung, R, Logan, D, Walse, U.B, de Groot, M.J, Andrews, M.D, Dack, K.N, Lambert, M.
Deposit date:2020-10-08
Release date:2022-04-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
J.Med.Chem., 65, 2022
7AMG
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BU of 7amg by Molmil
IL-17A in complex with small molecule modulators
Descriptor: (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid, Interleukin-17A
Authors:Hakansson, M, Kimbung, R, Logan, D, Walse, U.B, de Groot, M.J, Andrews, M.D, Dack, K.N, Lambert, M.
Deposit date:2020-10-08
Release date:2022-04-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.18 Å)
Cite:Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
J.Med.Chem., 65, 2022
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