5EDQ
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![BU of 5edq by Molmil](/molmil-images/mine/5edq) | EGFR kinase (T790M/L858R) with inhibitor compound 15: ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | Descriptor: | Epidermal growth factor receptor, ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-10-21 | Release date: | 2015-12-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase. Bioorg.Med.Chem.Lett., 26, 2016
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5EM7
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![BU of 5em7 by Molmil](/molmil-images/mine/5em7) | |
5HCX
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![BU of 5hcx by Molmil](/molmil-images/mine/5hcx) | EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7 | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2016-01-04 | Release date: | 2016-09-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor. J.Med.Chem., 59, 2016
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4L7J
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![BU of 4l7j by Molmil](/molmil-images/mine/4l7j) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | Descriptor: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1 | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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4L7H
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![BU of 4l7h by Molmil](/molmil-images/mine/4l7h) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | Descriptor: | 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1, ... | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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5HCZ
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![BU of 5hcz by Molmil](/molmil-images/mine/5hcz) | EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21 | Descriptor: | 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2016-01-04 | Release date: | 2016-09-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor. J.Med.Chem., 59, 2016
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5HCY
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![BU of 5hcy by Molmil](/molmil-images/mine/5hcy) | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | Descriptor: | 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2016-01-04 | Release date: | 2016-09-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor. J.Med.Chem., 59, 2016
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4LC7
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![BU of 4lc7 by Molmil](/molmil-images/mine/4lc7) | Aminooxazoline inhibitor of BACE-1 | Descriptor: | (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine, Beta-Secretase-1, NICKEL (II) ION | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wu, C, Wang, W, Smith, D, Vigers, G.P.A, Dutcher, D, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-21 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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4R69
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![BU of 4r69 by Molmil](/molmil-images/mine/4r69) | Lactate Dehydrogenase in complex with inhibitor compound 13 | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-08-22 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 25, 2014
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4R5N
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![BU of 4r5n by Molmil](/molmil-images/mine/4r5n) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2014-08-21 | Release date: | 2014-12-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RJ6
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![BU of 4rj6 by Molmil](/molmil-images/mine/4rj6) | EGFR kinase (T790M/L858R) with inhibitor compound 4 | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2014-10-08 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation. J.Med.Chem., 57, 2014
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4RJ4
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![BU of 4rj4 by Molmil](/molmil-images/mine/4rj4) | EGFR kinase (T790M/L858R) with inhibitor compound 6 | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2014-10-08 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation. J.Med.Chem., 57, 2014
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4RJ5
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![BU of 4rj5 by Molmil](/molmil-images/mine/4rj5) | EGFR kinase (T790M/L858R) with inhibitor compound 5 | Descriptor: | Epidermal growth factor receptor, N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2014-10-08 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation. J.Med.Chem., 57, 2014
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4RJ8
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![BU of 4rj8 by Molmil](/molmil-images/mine/4rj8) | EGFR kinase (T790M/L858R) with inhibitor compound 8 | Descriptor: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2014-10-08 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation. J.Med.Chem., 57, 2014
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4RJ7
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![BU of 4rj7 by Molmil](/molmil-images/mine/4rj7) | EGFR kinase (T790M/L858R) with inhibitor compound 1 | Descriptor: | 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2014-10-08 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation. J.Med.Chem., 57, 2014
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4RJ3
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![BU of 4rj3 by Molmil](/molmil-images/mine/4rj3) | CDK2 with EGFR inhibitor compound 8 | Descriptor: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine, ACETATE ION, Cyclin-dependent kinase 2 | Authors: | Eigenbrot, C, Yin, J. | Deposit date: | 2014-10-08 | Release date: | 2014-11-26 | Last modified: | 2015-01-14 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation. J.Med.Chem., 57, 2014
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2F8I
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![BU of 2f8i by Molmil](/molmil-images/mine/2f8i) | Human transthyretin (TTR) complexed with Benzoxazole | Descriptor: | 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID, Transthyretin | Authors: | Palaninathan, S.K, Mohamedmohaideen, N.N, Sacchettini, J.C, Kelly, J.W. | Deposit date: | 2005-12-02 | Release date: | 2005-12-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.541 Å) | Cite: | Benzoxazoles as transthyretin amyloid fibril inhibitors: synthesis, evaluation, and mechanism of action Angew.Chem.Int.Ed.Engl., 42, 2003
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3DBE
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![BU of 3dbe by Molmil](/molmil-images/mine/3dbe) | |
3DBD
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![BU of 3dbd by Molmil](/molmil-images/mine/3dbd) | |
3DB8
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![BU of 3db8 by Molmil](/molmil-images/mine/3db8) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 041 | Descriptor: | 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol, Polo-like kinase 1 | Authors: | Elling, R.A, Hanan, E.J, Lew, W, Romanowski, M.J. | Deposit date: | 2008-05-30 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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3DBC
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![BU of 3dbc by Molmil](/molmil-images/mine/3dbc) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257 | Descriptor: | 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide, Polo-like kinase 1 | Authors: | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | Deposit date: | 2008-05-31 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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3DBF
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![BU of 3dbf by Molmil](/molmil-images/mine/3dbf) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562 | Descriptor: | 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide, Polo-like kinase | Authors: | Elling, R.A, Zhu, J, Barr, K.J, Romanowski, M.J. | Deposit date: | 2008-05-31 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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4JNK
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![BU of 4jnk by Molmil](/molmil-images/mine/4jnk) | Lactate Dehydrogenase A in complex with inhibitor compound 22 | Descriptor: | (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2013-03-15 | Release date: | 2013-05-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Identification of substituted 2-thio-6-oxo-1,6-dihydropyrimidines as inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 23, 2013
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6BB1
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![BU of 6bb1 by Molmil](/molmil-images/mine/6bb1) | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6BB2
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![BU of 6bb2 by Molmil](/molmil-images/mine/6bb2) | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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