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PDB: 39 results
3C27
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BU of 3c27 by Molmil
Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
Descriptor: Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ...
Authors:Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C.
Deposit date:2008-01-24
Release date:2009-02-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.182 Å)
Cite:Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
To be Published
2R2M
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BU of 2r2m by Molmil
2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors
Descriptor: Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ...
Authors:Spurlino, J.
Deposit date:2007-08-27
Release date:2008-08-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
1ANF
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BU of 1anf by Molmil
MALTODEXTRIN BINDING PROTEIN WITH BOUND MALTOSE
Descriptor: MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Spurlino, J.C, Quiocho, F.A.
Deposit date:1997-06-25
Release date:1997-12-24
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
4MBP
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BU of 4mbp by Molmil
MALTODEXTRIN BINDING PROTEIN WITH BOUND MALTETROSE
Descriptor: MALTODEXTRIN BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Spurlino, J.C, Quiocho, F.A.
Deposit date:1997-08-17
Release date:1998-02-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
3U6A
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BU of 3u6a by Molmil
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
1HFC
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BU of 1hfc by Molmil
1.56 ANGSTROM STRUCTURE OF MATURE TRUNCATED HUMAN FIBROBLAST COLLAGENASE
Descriptor: CALCIUM ION, FIBROBLAST COLLAGENASE, METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID, ...
Authors:Spurlino, J.C, Smith, D.L.
Deposit date:1994-09-13
Release date:1995-01-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:1.56 A structure of mature truncated human fibroblast collagenase.
Proteins, 19, 1994
2RDL
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BU of 2rdl by Molmil
Hamster Chymase 2
Descriptor: Chymase 2, METHOXYSUCCINYL-ALA-ALA-PRO-ALA-CHLOROMETHYLKETONE INHIBITOR, SULFATE ION
Authors:Spurlino, J, Abad, M, Kervinen, J.
Deposit date:2007-09-24
Release date:2007-10-30
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for elastolytic substrate specificity in rodent alpha-chymases.
J.Biol.Chem., 283, 2008
6NAD
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BU of 6nad by Molmil
Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt
Descriptor: (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol, Nuclear receptor ROR-gamma
Authors:Spurlino, J, Milligan, C.
Deposit date:2018-12-05
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.90197086 Å)
Cite:3-Substituted Quinolines as ROR gamma t Inverse Agonists.
Bioorg.Med.Chem.Lett., 29, 2019
6VSW
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BU of 6vsw by Molmil
Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt
Descriptor: 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide, RAR-related orphan receptor C
Authors:Spurlino, J, Milligan, C.
Deposit date:2020-02-12
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.202 Å)
Cite:Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t.
Bioorg.Med.Chem.Lett., 30, 2020
6CVH
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BU of 6cvh by Molmil
Identification and biological evaluation of thiazole-based inverse agonists of RORgt
Descriptor: Nuclear receptor ROR-gamma, trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid
Authors:Spurlino, J, Milligan, C.
Deposit date:2018-03-28
Release date:2018-04-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t.
Bioorg. Med. Chem. Lett., 28, 2018
5W4V
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BU of 5w4v by Molmil
Structure of RORgt bound to a tertiary alcohol
Descriptor: (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma
Authors:Spurlino, J, Hars, U.
Deposit date:2017-06-13
Release date:2017-12-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:6-Substituted quinolines as ROR gamma t inverse agonists.
Bioorg. Med. Chem. Lett., 27, 2017
5W4R
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BU of 5w4r by Molmil
Structure of RORgt bound to a tertiary alcohol
Descriptor: 1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one, Nuclear receptor ROR-gamma
Authors:Spurlino, J.
Deposit date:2017-06-12
Release date:2017-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.002 Å)
Cite:6-Substituted quinolines as ROR gamma t inverse agonists.
Bioorg. Med. Chem. Lett., 27, 2017
7K7L
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BU of 7k7l by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Spurlino, J.C, Milligan, C.
Deposit date:2020-09-23
Release date:2020-10-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.539 Å)
Cite:Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
7K7Z
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BU of 7k7z by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Spurlino, J.C, Milligan, C.
Deposit date:2020-09-24
Release date:2020-10-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.606087 Å)
Cite:Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
3MBP
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BU of 3mbp by Molmil
MALTODEXTRIN-BINDING PROTEIN WITH BOUND MALTOTRIOSE
Descriptor: MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Spurlino, J.C, Quiocho, F.A.
Deposit date:1997-06-25
Release date:1997-12-24
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
2ZA5
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BU of 2za5 by Molmil
Crystal Structure of human tryptase with potent non-peptide inhibitor
Descriptor: (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone, Tryptase beta 2
Authors:Spurlino, J.C, Barnakov, S.A, Lewandowski, F, Milligan, C.
Deposit date:2007-10-02
Release date:2008-02-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
2ZEB
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BU of 2zeb by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
Descriptor: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine, Tryptase beta 2
Authors:Spurlino, J.C, Lewandowski, F, Milligan, C.
Deposit date:2007-12-08
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
2ZEC
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BU of 2zec by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
Descriptor: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine, Tryptase beta 2
Authors:Spurlino, J.C, Lewandowski, F, Milligan, C.
Deposit date:2007-12-08
Release date:2008-12-09
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.059 Å)
Cite:Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
5UFO
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BU of 5ufo by Molmil
Structure of RORgt bound to
Descriptor: (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma
Authors:Spurlino, J.
Deposit date:2017-01-05
Release date:2017-04-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.802 Å)
Cite:Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
5UHI
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BU of 5uhi by Molmil
Structure of RORgt bound to
Descriptor: (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol, Nuclear receptor ROR-gamma
Authors:Spurlino, J, Abad, M.
Deposit date:2017-01-11
Release date:2017-04-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.198 Å)
Cite:Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
5UFR
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BU of 5ufr by Molmil
Structure of RORgt bound to
Descriptor: (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol, Nuclear receptor ROR-gamma
Authors:Spurlino, J, Abad, M.
Deposit date:2017-01-05
Release date:2017-04-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.068 Å)
Cite:Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
1T4U
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BU of 1t4u by Molmil
Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin
Descriptor: 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin
Authors:Spurlino, J.
Deposit date:2004-04-30
Release date:2005-03-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
1T4V
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BU of 1t4v by Molmil
Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin
Descriptor: Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin
Authors:Spurlino, J.
Deposit date:2004-04-30
Release date:2005-03-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
3LDX
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BU of 3ldx by Molmil
Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif
Descriptor: Hirudin variant-1, N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide, Thrombin heavy chain, ...
Authors:Spurlino, J.C.
Deposit date:2010-01-13
Release date:2011-08-10
Last modified:2017-07-19
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif
To be Published
2AJL
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BU of 2ajl by Molmil
X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor
Descriptor: 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4
Authors:Qiao, L, Baumann, C.A, Crysler, C.S, Ninan, N.S, Abad, M.C, Spurlino, J.C, DesJarlais, R.L, Kervinen, J, Neeper, M.P, Bayoumy, S.S.
Deposit date:2005-08-02
Release date:2005-11-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 16, 2006

 

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