3F3V
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![BU of 3f3v by Molmil](/molmil-images/mine/3f3v) | Kinase domain of cSrc in complex with inhibitor RL45 (Type II) | Descriptor: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Proto-oncogene tyrosine-protein kinase Src | Authors: | Grutter, C, Kluter, S, Getlik, M, Rauh, D. | Deposit date: | 2008-10-31 | Release date: | 2009-06-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc J.Med.Chem., 52, 2009
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3F3W
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![BU of 3f3w by Molmil](/molmil-images/mine/3f3w) | Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II) | Descriptor: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Proto-oncogene tyrosine-protein kinase Src | Authors: | Grutter, C, Kluter, S, Getlik, M, Rauh, D. | Deposit date: | 2008-10-31 | Release date: | 2009-06-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc J.Med.Chem., 52, 2009
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3W33
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![BU of 3w33 by Molmil](/molmil-images/mine/3w33) | EGFR kinase domain complexed with compound 19b | Descriptor: | 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide, Epidermal growth factor receptor, SULFATE ION | Authors: | Sogabe, S, Kawakita, Y. | Deposit date: | 2012-12-07 | Release date: | 2013-03-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and synthesis of novel pyrimido[4,5-b]azepine derivatives as HER2/EGFR dual inhibitors Bioorg.Med.Chem., 21, 2013
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4HXS
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![BU of 4hxs by Molmil](/molmil-images/mine/4hxs) | Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]-1-PHENYLMETHANESULFONAMIDE inhibitor | Descriptor: | Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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4HXL
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![BU of 4hxl by Molmil](/molmil-images/mine/4hxl) | Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor | Descriptor: | 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide, Bromodomain-containing protein 4 | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | Deposit date: | 2012-11-12 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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5DY7
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![BU of 5dy7 by Molmil](/molmil-images/mine/5dy7) | Crystal structure of the human BRPF1 bromodomain in complex with SEED4 | Descriptor: | 7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one, NITRATE ION, Peregrin | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-09-24 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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5EDC
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5DYC
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![BU of 5dyc by Molmil](/molmil-images/mine/5dyc) | Crystal structure of the human BRPF1 bromodomain in complex with SEED6 | Descriptor: | 7-bromo-3,4-dihydroquinoxalin-2(1H)-one, NITRATE ION, Peregrin | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-09-24 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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3RIN
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![BU of 3rin by Molmil](/molmil-images/mine/3rin) | p38 kinase crystal structure in complex with small molecule inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide | Authors: | Segarra, V, Eastwood, P, Roca, R, Fisher, M, Lamers, M. | Deposit date: | 2011-04-14 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Indolin-2-one p38(alpha) inhibitors I: design, profiling and crystallographic binding mode. Bioorg.Med.Chem.Lett., 21, 2011
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6E1A
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![BU of 6e1a by Molmil](/molmil-images/mine/6e1a) | Menin bound to M-89 | Descriptor: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate, Menin, praseodymium triacetate | Authors: | Stuckey, J.A. | Deposit date: | 2018-07-09 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction. J.Med.Chem., 62, 2019
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5EPR
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![BU of 5epr by Molmil](/molmil-images/mine/5epr) | Crystal structure of the human BRPF1 bromodomain in complex with SEED11 | Descriptor: | (3~{S})-3-methyl-3,4-dihydro-1~{H}-quinoxalin-2-one, NITRATE ION, Peregrin | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-11-12 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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5EPS
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![BU of 5eps by Molmil](/molmil-images/mine/5eps) | Crystal structure of the human BRPF1 bromodomain in complex with SEED10 | Descriptor: | 1-methyl-3,4-dihydroquinoxalin-2-one, NITRATE ION, Peregrin | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-11-12 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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5F4N
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![BU of 5f4n by Molmil](/molmil-images/mine/5f4n) | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | Authors: | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | Deposit date: | 2015-12-03 | Release date: | 2016-05-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737). J.Med.Chem., 59, 2016
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5EVA
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![BU of 5eva by Molmil](/molmil-images/mine/5eva) | Crystal structure of the human BRPF1 bromodomain in complex with SEED16 | Descriptor: | NITRATE ION, Peregrin, ~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-11-19 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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5EV9
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![BU of 5ev9 by Molmil](/molmil-images/mine/5ev9) | Crystal structure of the human BRPF1 bromodomain in complex with SEED15 | Descriptor: | NITRATE ION, Peregrin, ~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-11-19 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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5F03
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![BU of 5f03 by Molmil](/molmil-images/mine/5f03) | TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid | Descriptor: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2 | Authors: | Banner, D, Benz, J, Joseph, C, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5F2P
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![BU of 5f2p by Molmil](/molmil-images/mine/5f2p) | Crystal structure of the BRD9 bromodomain in complex with compound 3. | Descriptor: | 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one, BRD9 | Authors: | Nar, H, Fiegen, D, Zoephel, A, Bader, G. | Deposit date: | 2015-12-02 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem., 59, 2016
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8PPO
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![BU of 8ppo by Molmil](/molmil-images/mine/8ppo) | |
5EWH
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![BU of 5ewh by Molmil](/molmil-images/mine/5ewh) | |
5EXO
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![BU of 5exo by Molmil](/molmil-images/mine/5exo) | Crystal structure of Human galectin-3 CRD in complex with methyl 2-O-acetyl-3-O-(2H-chromene-3-yl-methyl)-a-D-galactopyranoside inhibitor | Descriptor: | CHLORIDE ION, Galectin-3, [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate | Authors: | Collins, P.M, Blanchard, H. | Deposit date: | 2015-11-23 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.502 Å) | Cite: | A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model. J.Med.Chem., 59, 2016
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5EWC
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![BU of 5ewc by Molmil](/molmil-images/mine/5ewc) | Crystal structure of the human BRPF1 bromodomain in complex with SEED17 | Descriptor: | NITRATE ION, Peregrin, ethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H}-quinoxaline-6-carboxylate | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-11-20 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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5F25
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![BU of 5f25 by Molmil](/molmil-images/mine/5f25) | Crystal structure of the BRD9 bromodomain in complex with compound 4. | Descriptor: | 4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide, BRD9 | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2015-12-01 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem., 59, 2016
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5F1H
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![BU of 5f1h by Molmil](/molmil-images/mine/5f1h) | Crystal structure of the BRD9 bromodamian in complex with BI-9564. | Descriptor: | 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 9 | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2015-11-30 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem., 59, 2016
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5F1L
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![BU of 5f1l by Molmil](/molmil-images/mine/5f1l) | Crystal structure of the bromodomain of BRD9 in complex with compound 9. | Descriptor: | 5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 9 | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | Deposit date: | 2015-11-30 | Release date: | 2016-03-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor. J.Med.Chem., 59, 2016
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6L6E
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![BU of 6l6e by Molmil](/molmil-images/mine/6l6e) | Human PDE5 catalytic core in complex with avanafil | Descriptor: | 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide, MAGNESIUM ION, SULFATE ION, ... | Authors: | Hsieh, C.M, Chan, N.L. | Deposit date: | 2019-10-28 | Release date: | 2020-09-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure of Human Phosphodiesterase 5A1 Complexed with Avanafil Reveals Molecular Basis of Isoform Selectivity and Guidelines for Targeting alpha-Helix Backbone Oxygen by Halogen Bonding. J.Med.Chem., 63, 2020
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