5ETW
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![BU of 5etw by Molmil](/molmil-images/mine/5etw) | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | Descriptor: | (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Wu, S.Y, Peng, Y.H, Wu, J.S. | Deposit date: | 2015-11-18 | Release date: | 2016-02-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1. J.Med.Chem., 59, 2016
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5I3V
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![BU of 5i3v by Molmil](/molmil-images/mine/5i3v) | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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5BQI
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![BU of 5bqi by Molmil](/molmil-images/mine/5bqi) | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | Descriptor: | (2-hydroxyethoxy)acetaldehyde, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ... | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | Deposit date: | 2015-05-29 | Release date: | 2016-04-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem., 59, 2016
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8V2T
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![BU of 8v2t by Molmil](/molmil-images/mine/8v2t) | Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148591 | Descriptor: | 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol, CHLORIDE ION, Phosphoheptose isomerase, ... | Authors: | Junop, M.S, Brown, C, Szabla, R. | Deposit date: | 2023-11-23 | Release date: | 2023-12-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.402 Å) | Cite: | Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria. J.Med.Chem., 67, 2024
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8V4J
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![BU of 8v4j by Molmil](/molmil-images/mine/8v4j) | Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148233 | Descriptor: | 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol, CHLORIDE ION, Phosphoheptose isomerase, ... | Authors: | Junop, M.S, Brown, C, Szabla, R. | Deposit date: | 2023-11-29 | Release date: | 2023-12-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Potentiating Activity of GmhA Inhibitors on Gram-Negative Bacteria. J.Med.Chem., 67, 2024
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5IE1
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![BU of 5ie1 by Molmil](/molmil-images/mine/5ie1) | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | Descriptor: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | Deposit date: | 2016-02-24 | Release date: | 2016-03-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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8TQP
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![BU of 8tqp by Molmil](/molmil-images/mine/8tqp) | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | Deposit date: | 2023-08-08 | Release date: | 2023-12-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators. J.Med.Chem., 66, 2023
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5C8N
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![BU of 5c8n by Molmil](/molmil-images/mine/5c8n) | EGFR kinase domain mutant "TMLR" with compound 23 | Descriptor: | Epidermal growth factor receptor, N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-25 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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7Q52
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![BU of 7q52 by Molmil](/molmil-images/mine/7q52) | Crystal structure of S/T protein kinase PknG from Mycobacterium tuberculosis in complex with inhibitor L2W | Descriptor: | 2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide, FE (III) ION, SODIUM ION, ... | Authors: | Defelipe, L.A, Burastero, O, Bento, I, Garcia-Alai, M.M. | Deposit date: | 2021-11-02 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors. J.Med.Chem., 65, 2022
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7PIE
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![BU of 7pie by Molmil](/molmil-images/mine/7pie) | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.427 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIG
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![BU of 7pig by Molmil](/molmil-images/mine/7pig) | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.553 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PID
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![BU of 7pid by Molmil](/molmil-images/mine/7pid) | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.496 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIF
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![BU of 7pif by Molmil](/molmil-images/mine/7pif) | Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.395 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PIH
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![BU of 7pih by Molmil](/molmil-images/mine/7pih) | Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.374 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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7PNS
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![BU of 7pns by Molmil](/molmil-images/mine/7pns) | Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-09-07 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
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5HDV
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![BU of 5hdv by Molmil](/molmil-images/mine/5hdv) | |
5I3X
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![BU of 5i3x by Molmil](/molmil-images/mine/5i3x) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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7Q8V
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![BU of 7q8v by Molmil](/molmil-images/mine/7q8v) | Crystal structure of TTBK1 in complex with VNG2.73 (compound 42) | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 1, ~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-11-11 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy. J.Med.Chem., 65, 2022
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7Q8Y
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![BU of 7q8y by Molmil](/molmil-images/mine/7q8y) | Crystal structure of TTBK2 in complex with VNG2.73 (compound 42) | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 2, ~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-11-11 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy. J.Med.Chem., 65, 2022
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7Q8Z
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![BU of 7q8z by Molmil](/molmil-images/mine/7q8z) | Crystal structure of TTBK2 in complex with VNG1.33 (compound 27) | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 2, ~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-11-11 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy. J.Med.Chem., 65, 2022
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5I3Y
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![BU of 5i3y by Molmil](/molmil-images/mine/5i3y) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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7Q8W
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![BU of 7q8w by Molmil](/molmil-images/mine/7q8w) | Crystal structure of TTBK1 in complex with VNG1.35 (compound 23) | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Tau-tubulin kinase 1, ... | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-11-11 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy. J.Med.Chem., 65, 2022
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7Q90
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![BU of 7q90 by Molmil](/molmil-images/mine/7q90) | Crystal structure of TTBK2 in complex with VNG1.63 (compound 32) | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 2, ~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-11-11 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy. J.Med.Chem., 65, 2022
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5I3W
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5CAN
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![BU of 5can by Molmil](/molmil-images/mine/5can) | EGFR kinase domain mutant "TMLR" with compound 27 | Descriptor: | (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | Authors: | Eigenbrot, C, Yu, C. | Deposit date: | 2015-06-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem., 58, 2015
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