6TOK
| Crystal structure of human BCL6 BTB domain in complex with compound 23d | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
|
|
6TON
| Crystal structure of human BCL6 BTB domain in complex with compound 25b | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
|
|
6TKR
| Tankyrase 2 in complex with an inhibitor (OM-1704) | Descriptor: | Tankyrase-2, ZINC ION, ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide | Authors: | Sowa, S.T, Lehtio, L. | Deposit date: | 2019-11-28 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J.Med.Chem., 63, 2020
|
|
4J70
| Yeast 20S proteasome in complex with the belactosin derivative 3e | Descriptor: | Proteasome component C1, Proteasome component C11, Proteasome component C5, ... | Authors: | Kawamura, S, Unno, Y, List, A, Tanaka, M, Sasaki, T, Arisawa, M, Asai, A, Groll, M, Shuto, S. | Deposit date: | 2013-02-12 | Release date: | 2013-04-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Potent Proteasome Inhibitors Derived from the Unnatural cis-Cyclopropane Isomer of Belactosin A: Synthesis, Biological Activity, and Mode of Action. J.Med.Chem., 56, 2013
|
|
6U6F
| The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 | Descriptor: | 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Yang, Y, Stuckey, J.A, Nikolovska-Coleska, Z. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
|
|
5L30
| Factor VIIa in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | Descriptor: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5V67
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-16 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
6UM8
| HIV Integrase in complex with Compound-14 | Descriptor: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | Authors: | Khan, J.A, Kish, K. | Deposit date: | 2019-10-09 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors. J.Med.Chem., 63, 2020
|
|
6U65
| Mcl-1 bound to compound 19 | Descriptor: | 1,2-ETHANEDIOL, 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, ACETATE ION, ... | Authors: | Stuckey, J.A. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
|
|
6UE6
| PWWP1 domain of NSD2 in complex with MR837 | Descriptor: | 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide, Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION | Authors: | Liu, Y, Tempel, W, De Freitas, R.F, Schapira, M, Brown, P.J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2. J.Med.Chem., 64, 2021
|
|
6U64
| Mcl-1 bound to compound 17 | Descriptor: | 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Stuckey, J.A. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
|
|
6U67
| Mcl-1 bound to compound 24 | Descriptor: | 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid, BIPHENYL, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Stuckey, J.A. | Deposit date: | 2019-08-29 | Release date: | 2020-03-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J.Med.Chem., 63, 2020
|
|
5L2Z
| Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
5L2Y
| Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-08-02 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
7D36
| Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | Authors: | Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. | Deposit date: | 2020-09-18 | Release date: | 2021-07-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction. Eur.J.Med.Chem., 216, 2021
|
|
4CM6
| Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
|
|
1Y6A
| Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor | Descriptor: | N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE, Vascular endothelial growth factor receptor 2 | Authors: | Harris, P.A, Cheung, M, Hunter, R.N, Brown, M.L, Veal, J.M, Nolte, R.T, Wang, L, Liu, W, Crosby, R.M, Johnson, J.H, Epperly, A.H, Kumar, R, Luttrell, D.K, Stafford, J.A. | Deposit date: | 2004-12-05 | Release date: | 2005-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors. J.Med.Chem., 48, 2005
|
|
2C8W
| thrombin inhibitors | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
|
|
7DHJ
| The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide, 3C-like proteinase | Authors: | Shang, L.Q, Wang, H, Deng, W.L, Xing, S, Wang, Y.X. | Deposit date: | 2020-11-15 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.962 Å) | Cite: | The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate. Eur.J.Med.Chem., 238, 2022
|
|
7DGB
| |
7DGH
| |
7DGF
| |
7DGG
| |
7DGI
| |
2C8Y
| thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
|
|