6N9P
 
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6OMU
 | | Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | | Descriptor: | 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 | | Authors: | Mochalkin, I, Gardberg, A.S. | | Deposit date: | 2019-04-19 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | 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
 | | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | | Descriptor: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 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
 | | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | | Descriptor: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | 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
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | Descriptor: | 6-(cyclohexylamino)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | MOCHALKIN, I. | | Deposit date: | 2018-05-22 | | Release date: | 2018-10-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 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
 | | Crystal Structure of Human Renin Complexed with Inhibitors | | Descriptor: | 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE, Renin | | Authors: | Mochalkin, I. | | Deposit date: | 2006-10-02 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
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2IKO
 | | Crystal Structure of Human Renin Complexed with Inhibitor | | Descriptor: | 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin | | Authors: | Mochalkin, I. | | Deposit date: | 2006-10-02 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
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2IL2
 | | Crystal Structure of Human Renin Complexed with Inhibitor | | Descriptor: | 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 | | Authors: | Mochalkin, I. | | Deposit date: | 2006-10-02 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Anal.Biochem., 360, 2007
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1D6W
 | | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | | Descriptor: | (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, ... | | Authors: | Mochalkin, I, Tulinsky, A. | | Deposit date: | 1999-10-15 | | Release date: | 2000-10-25 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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
 | | Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 1 | | Descriptor: | 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, ... | | Authors: | Mochalkin, I, Melnick, M. | | Deposit date: | 2008-10-10 | | Release date: | 2009-11-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae
To be Published
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2V58
 | | CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 1 | | Descriptor: | 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | | Authors: | Mochalkin, I, Miller, J.R. | | Deposit date: | 2008-10-02 | | Release date: | 2009-01-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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
 | | Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 2 | | Descriptor: | 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 | | Authors: | Mochalkin, I, Melnick, M. | | Deposit date: | 2008-10-10 | | Release date: | 2009-11-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | 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
 | | STRUCTURE AND BINDING DETERMINANTS OF THE RECOMBINANT KRINGLE-2 DOMAIN OF HUMAN PLASMINOGEN TO AN INTERNAL PEPTIDE FROM A GROUP A STREPTOCOCCAL SURFACE PROTEIN | | Descriptor: | M PROTEIN, PLASMINOGEN | | Authors: | Rios-Steiner, J.L, Schenone, M, Mochalkin, I, Tulinsky, A, Castellino, F.J. | | Deposit date: | 2001-02-27 | | Release date: | 2001-08-01 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 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
 | | Human renin/PF02342674 complex | | Descriptor: | (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 | | Authors: | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | | Deposit date: | 2006-08-22 | | Release date: | 2006-10-24 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 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
 | | SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | | Descriptor: | 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, ... | | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | | Deposit date: | 1999-09-25 | | Release date: | 2000-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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
 | | SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | | Descriptor: | 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, ... | | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | | Deposit date: | 1999-09-25 | | Release date: | 2000-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 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
 | | SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS | | Descriptor: | 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, ... | | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | | Deposit date: | 1999-10-05 | | Release date: | 2000-10-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 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
 | | STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | | Descriptor: | (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, ... | | Authors: | Krishnan, R, Mochalkin, I, Arni, R, Tulinsky, A. | | Deposit date: | 1999-10-27 | | Release date: | 2000-10-30 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 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
 | | CRYSTAL STRUCTURE OF NATIVE CHICKEN FIBRINOGEN | | Descriptor: | FIBRINOGEN | | Authors: | Yang, Z, Mochalkin, I, Veerapandian, L, Riley, M, Doolittle, R.F. | | Deposit date: | 2000-02-23 | | Release date: | 2000-05-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (5.5 Å) | | Cite: | Crystal structure of native chicken fibrinogen at 5.5-A resolution.
Proc.Natl.Acad.Sci.USA, 97, 2000
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2W3K
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | | Descriptor: | (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, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 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
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | | Descriptor: | (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, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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
 | | CRYSTAL STRUCTURE OF BRAF(V600E) IN COMPLEX WITH LY3009120 COMPND | | Descriptor: | 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 | | Authors: | Edwards, T, Abendroth, J, Chun, L. | | Deposit date: | 2015-06-26 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 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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