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3OOK
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BU of 3ook by Molmil
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid
分子名称: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid, Bile acid receptor, peptide of Nuclear receptor coactivator 1
著者Rudolph, M.G.
登録日2010-08-31
公開日2011-01-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Bioorg.Med.Chem.Lett., 21, 2011
3OKI
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BU of 3oki by Molmil
Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide
分子名称: (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide, Bile acid receptor, peptide of Nuclear receptor coactivator 1
著者Rudolph, M.G.
登録日2010-08-25
公開日2010-12-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes
Bioorg.Med.Chem.Lett., 21, 2010
3OMM
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BU of 3omm by Molmil
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid
分子名称: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid, Bile acid receptor, peptide of Nuclear receptor coactivator 1
著者Rudolph, M.G.
登録日2010-08-27
公開日2011-01-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Bioorg.Med.Chem.Lett., 21, 2011
3OKH
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BU of 3okh by Molmil
Crystal structure of human FXR in complex with 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid
分子名称: 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid, Bile acid receptor, peptide of Nuclear receptor coactivator 1
著者Rudolph, M.G.
登録日2010-08-25
公開日2010-12-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes
Bioorg.Med.Chem.Lett., 21, 2010
3OMK
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BU of 3omk by Molmil
Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide
分子名称: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide, Bile acid receptor, peptide of Nuclear receptor coactivator 1
著者Rudolph, M.G.
登録日2010-08-27
公開日2011-01-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Bioorg.Med.Chem.Lett., 21, 2011
3OOF
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BU of 3oof by Molmil
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
分子名称: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid, Bile acid receptor, peptide of Nuclear receptor coactivator 1
著者Rudolph, M.G.
登録日2010-08-31
公開日2011-01-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Bioorg.Med.Chem.Lett., 21, 2011
2XC4
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BU of 2xc4 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (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, ...
著者Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
登録日2010-04-16
公開日2010-08-04
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献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
5SB2
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BU of 5sb2 by Molmil
DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2%
分子名称: 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Kocer, B, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
2XC0
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BU of 2xc0 by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
分子名称: (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, ...
著者Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献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
分子名称: (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, ...
著者Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献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
分子名称: (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, ...
著者Banner, D.W, Benz, J, Schlatter, D, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献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
分子名称: (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, ...
著者Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献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
分子名称: (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, ...
著者Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
登録日2010-04-16
公開日2010-08-04
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献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
分子名称: (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, ...
著者Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W.
登録日2010-04-15
公開日2010-08-04
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献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
5SAV
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BU of 5sav by Molmil
DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5%
分子名称: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAY
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BU of 5say by Molmil
DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7%
分子名称: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SB1
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BU of 5sb1 by Molmil
DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4%
分子名称: 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, SULFATE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAW
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BU of 5saw by Molmil
DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6%
分子名称: 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.601 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAZ
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BU of 5saz by Molmil
DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2%
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, CHLORIDE ION, ...
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAU
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BU of 5sau by Molmil
DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1%
分子名称: 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, Epithelial discoidin domain-containing receptor 1, MALONATE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAX
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BU of 5sax by Molmil
DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form
分子名称: 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.902 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SB0
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BU of 5sb0 by Molmil
DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6%
分子名称: CHLORIDE ION, Epithelial discoidin domain-containing receptor 1, IODIDE ION, ...
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SEZ
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BU of 5sez by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc(c1)CC)Cl)C(Nc3cc2nc(nn2cc3)c4ccccc4)=O, micromolar IC50=0.010134
分子名称: 2-chloro-6-ethyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SF5
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BU of 5sf5 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)CCc3nc(cn3C)c4ccccc4, micromolar IC50=0.0034475
分子名称: (4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFB
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BU of 5sfb by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn2c1nc(c2C)C)CCc3nc(nn3C)N4CCCC4)C(NC)=O, micromolar IC50=0.0021475
分子名称: (4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022

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