6N9P
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6OMU
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![BU of 6omu by Molmil](/molmil-images/mine/6omu) | Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | 分子名称: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, Tyrosine-protein kinase BTK | 著者 | Mochalkin, I, Gardberg, A.S. | 登録日 | 2019-04-19 | 公開日 | 2019-08-14 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases. J.Med.Chem., 62, 2019
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7N91
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![BU of 7n91 by Molmil](/molmil-images/mine/7n91) | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | 分子名称: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | 著者 | Mochalkin, I. | 登録日 | 2021-06-16 | 公開日 | 2022-07-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem., 64, 2021
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7N93
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![BU of 7n93 by Molmil](/molmil-images/mine/7n93) | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | 分子名称: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | 著者 | Mochalkin, I. | 登録日 | 2021-06-16 | 公開日 | 2022-07-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem., 64, 2021
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6DI0
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![BU of 6di0 by Molmil](/molmil-images/mine/6di0) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | 分子名称: | 6-(cyclohexylamino)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | 著者 | MOCHALKIN, I. | 登録日 | 2018-05-22 | 公開日 | 2018-10-17 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk. Bioorg. Med. Chem. Lett., 28, 2018
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2IKU
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![BU of 2iku by Molmil](/molmil-images/mine/2iku) | Crystal Structure of Human Renin Complexed with Inhibitors | 分子名称: | 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE, Renin | 著者 | Mochalkin, I. | 登録日 | 2006-10-02 | 公開日 | 2006-12-05 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem., 360, 2007
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2IKO
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2IL2
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![BU of 2il2 by Molmil](/molmil-images/mine/2il2) | Crystal Structure of Human Renin Complexed with Inhibitor | 分子名称: | CITRIC ACID, N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE, Renin | 著者 | Mochalkin, I. | 登録日 | 2006-10-02 | 公開日 | 2006-12-05 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem., 360, 2007
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1D6W
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![BU of 1d6w by Molmil](/molmil-images/mine/1d6w) | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | 分子名称: | (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide, DECAPEPTIDE INHIBITOR, SODIUM ION, ... | 著者 | Mochalkin, I, Tulinsky, A. | 登録日 | 1999-10-15 | 公開日 | 2000-10-25 | 最終更新日 | 2017-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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2V59
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2W0V
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![BU of 2w0v by Molmil](/molmil-images/mine/2w0v) | Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 1 | 分子名称: | 6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-METHOXYQUINAZOLIN-4(3H)-ONE, GLUCOSAMINE-1-PHOSPHATE N-ACETYLTRANSFERASE, SULFATE ION, ... | 著者 | Mochalkin, I, Melnick, M. | 登録日 | 2008-10-10 | 公開日 | 2009-11-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae To be Published
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2V58
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![BU of 2v58 by Molmil](/molmil-images/mine/2v58) | CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 | 分子名称: | 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | 著者 | Mochalkin, I, Miller, J.R. | 登録日 | 2008-10-02 | 公開日 | 2009-01-13 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore. Proc.Natl.Acad.Sci.USA, 106, 2009
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2V5A
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2W0W
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![BU of 2w0w by Molmil](/molmil-images/mine/2w0w) | Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 2 | 分子名称: | GLUCOSAMINE-1-PHOSPHATE N-ACETYLTRANSFERASE, N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]QUINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE, TETRAETHYLENE GLYCOL | 著者 | Mochalkin, I, Melnick, M. | 登録日 | 2008-10-10 | 公開日 | 2009-11-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae To be Published
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5HPG
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1I5K
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![BU of 1i5k by Molmil](/molmil-images/mine/1i5k) | STRUCTURE AND BINDING DETERMINANTS OF THE RECOMBINANT KRINGLE-2 DOMAIN OF HUMAN PLASMINOGEN TO AN INTERNAL PEPTIDE FROM A GROUP A STREPTOCOCCAL SURFACE PROTEIN | 分子名称: | M PROTEIN, PLASMINOGEN | 著者 | Rios-Steiner, J.L, Schenone, M, Mochalkin, I, Tulinsky, A, Castellino, F.J. | 登録日 | 2001-02-27 | 公開日 | 2001-08-01 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure and binding determinants of the recombinant kringle-2 domain of human plasminogen to an internal peptide from a group A Streptococcal surface protein. J.Mol.Biol., 308, 2001
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2I4Q
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![BU of 2i4q by Molmil](/molmil-images/mine/2i4q) | Human renin/PF02342674 complex | 分子名称: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | 著者 | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | 登録日 | 2006-08-22 | 公開日 | 2006-10-24 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg.Med.Chem., 15, 2007
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1C4V
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![BU of 1c4v by Molmil](/molmil-images/mine/1c4v) | SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | 分子名称: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, HIRUGEN, SODIUM ION, ... | 著者 | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | 登録日 | 1999-09-25 | 公開日 | 2000-09-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1C4U
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![BU of 1c4u by Molmil](/molmil-images/mine/1c4u) | SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | 分子名称: | 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, PROTEIN (HIRUGEN), SODIUM ION, ... | 著者 | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | 登録日 | 1999-09-25 | 公開日 | 2000-09-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1C4Y
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![BU of 1c4y by Molmil](/molmil-images/mine/1c4y) | SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS | 分子名称: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE, HIRUGEN, THROMBIN:LONG CHAIN, ... | 著者 | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | 登録日 | 1999-10-05 | 公開日 | 2000-10-09 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1D9I
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![BU of 1d9i by Molmil](/molmil-images/mine/1d9i) | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | 分子名称: | (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide, HIRUGEN, SODIUM ION, ... | 著者 | Krishnan, R, Mochalkin, I, Arni, R, Tulinsky, A. | 登録日 | 1999-10-27 | 公開日 | 2000-10-30 | 最終更新日 | 2017-10-04 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1EI3
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![BU of 1ei3 by Molmil](/molmil-images/mine/1ei3) | CRYSTAL STRUCTURE OF NATIVE CHICKEN FIBRINOGEN | 分子名称: | FIBRINOGEN | 著者 | Yang, Z, Mochalkin, I, Veerapandian, L, Riley, M, Doolittle, R.F. | 登録日 | 2000-02-23 | 公開日 | 2000-05-10 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (5.5 Å) | 主引用文献 | Crystal structure of native chicken fibrinogen at 5.5-A resolution. Proc.Natl.Acad.Sci.USA, 97, 2000
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2W3K
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![BU of 2w3k by Molmil](/molmil-images/mine/2w3k) | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | 分子名称: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | 著者 | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | 登録日 | 2008-11-12 | 公開日 | 2009-04-07 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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2W3I
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![BU of 2w3i by Molmil](/molmil-images/mine/2w3i) | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | 分子名称: | (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | 著者 | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | 登録日 | 2008-11-12 | 公開日 | 2009-04-07 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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5C9C
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![BU of 5c9c by Molmil](/molmil-images/mine/5c9c) | CRYSTAL STRUCTURE OF BRAF(V600E) IN COMPLEX WITH LY3009120 COMPND | 分子名称: | 1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea, CHLORIDE ION, Serine/threonine-protein kinase B-raf | 著者 | Edwards, T, Abendroth, J, Chun, L. | 登録日 | 2015-06-26 | 公開日 | 2015-07-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Inhibition of RAF Isoforms and Active Dimers by LY3009120 Leads to Anti-tumor Activities in RAS or BRAF Mutant Cancers. Cancer Cell, 28, 2015
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