EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Structure-activity relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures.
ジャーナル・号・ページ	Chem Sci, Year 2025
掲載日	2023年3月9日 (構造データの登録日)
著者	Grosjean, H. / Fieseler, K.K. / Sanchez-Garcia, R. / Thompson, W. / Deane, C.M. / von Delft, F. / Biggin, P.C.
リンク	Chem Sci / PubMed:41536431
手法	X線回折
解像度	1.15 - 1.43 Å
構造データ	PDB-7fus: PanDDA analysis group deposition -- PHIP in complex with Z44602363 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fut: PanDDA analysis group deposition -- PHIP in complex with Z44602357 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-7fuu: PanDDA analysis group deposition -- PHIP in complex with Z445977856 手法: X-RAY DIFFRACTION / 解像度: 1.16 Å PDB-7fuv: PanDDA analysis group deposition -- PHIP in complex with Z183376720 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fuw: PanDDA analysis group deposition -- PHIP in complex with Z961579360 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fux: PanDDA analysis group deposition -- PHIP in complex with Z183480798 手法: X-RAY DIFFRACTION / 解像度: 1.22 Å PDB-7fuy: PanDDA analysis group deposition -- PHIP in complex with Z1284554279 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fuz: PanDDA analysis group deposition -- PHIP in complex with Z4307421429 手法: X-RAY DIFFRACTION / 解像度: 1.43 Å PDB-7fv0: PanDDA analysis group deposition -- PHIP in complex with Z44602337 手法: X-RAY DIFFRACTION / 解像度: 1.21 Å PDB-7fv1: PanDDA analysis group deposition -- PHIP in complex with Z4912742920 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fv2: PanDDA analysis group deposition -- PHIP in complex with Z445899798 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fv3: PanDDA analysis group deposition -- PHIP in complex with Z4912742924 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fv4: PanDDA analysis group deposition -- PHIP in complex with Z44602341 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fv5: PanDDA analysis group deposition -- PHIP in complex with Z606695272 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fv6: PanDDA analysis group deposition -- PHIP in complex with Z1334218055 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fv7: PanDDA analysis group deposition -- PHIP in complex with Z1929967066 手法: X-RAY DIFFRACTION / 解像度: 1.25 Å PDB-7fv8: PanDDA analysis group deposition -- PHIP in complex with Z964297186 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fv9: PanDDA analysis group deposition -- PHIP in complex with Z1004253138 手法: X-RAY DIFFRACTION / 解像度: 1.17 Å PDB-7fva: PanDDA analysis group deposition -- PHIP in complex with Z4913872963 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fvb: PanDDA analysis group deposition -- PHIP in complex with Z6617539657 手法: X-RAY DIFFRACTION / 解像度: 1.38 Å PDB-7fvc: PanDDA analysis group deposition -- PHIP in complex with Z495704106 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-7fvd: PanDDA analysis group deposition -- PHIP in complex with Z1424453050 手法: X-RAY DIFFRACTION / 解像度: 1.36 Å PDB-7fve: PanDDA analysis group deposition -- PHIP in complex with Z488932160 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fvf: PanDDA analysis group deposition -- PHIP in complex with Z123605878 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvg: PanDDA analysis group deposition -- PHIP in complex with Z992453336 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvh: PanDDA analysis group deposition -- PHIP in complex with Z5067911819 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvi: PanDDA analysis group deposition -- PHIP in complex with Z183306756 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-7fvj: PanDDA analysis group deposition -- PHIP in complex with Z4913873236 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fvk: PanDDA analysis group deposition -- PHIP in complex with Z409964562 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvl: PanDDA analysis group deposition -- PHIP in complex with Z4140355932 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvm: PanDDA analysis group deposition -- PHIP in complex with Z1590917771 手法: X-RAY DIFFRACTION / 解像度: 1.26 Å PDB-7fvn: PanDDA analysis group deposition -- PHIP in complex with Z371875396 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvo: PanDDA analysis group deposition -- PHIP in complex with Z1435810807 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-7fvp: PanDDA analysis group deposition -- PHIP in complex with Z1004277578 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvq: PanDDA analysis group deposition -- PHIP in complex with Z68576046 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-7fvr: PanDDA analysis group deposition -- PHIP in complex with Z166737374 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å
化合物	ChemComp-ZIM: N-(2-chlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-HOH: WATER ChemComp-ZJ8: 4-(furan-2-carbonyl)-N-propylpiperazine-1-carboxamide ChemComp-ZJE: N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-ZJI: N-cyclopropyl-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-ZJN: (3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide ChemComp-ZJR: 4-(furan-2-carbonyl)-N-(prop-2-yn-1-yl)piperazine-1-carboxamide ChemComp-ZJW: N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-ZK0: N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide ChemComp-ZK6: 4-(furan-2-carbonyl)-N-phenylpiperazine-1-carboxamide ChemComp-ZKC: tert-butyl [3-({[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino}methyl)phenyl]carbamate ChemComp-ZKH: N-(2-methoxyethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-ZKL: (2R)-N-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide ChemComp-ZKQ: N-(2-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-ZKU: 4-(furan-2-carbonyl)-N-(pyridin-2-yl)piperazine-1-carboxamide ChemComp-ZKZ: N-methyl-4-[5-(phenoxymethyl)furan-2-carbonyl]piperazine-1-carboxamide ChemComp-ZL3: (3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide ChemComp-ZL8: 4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide ChemComp-ZLC: 4-(5-methylfuran-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide ChemComp-ZLH: (2S)-N-(cyclopropylmethyl)-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide ChemComp-ZLW: N-(2-aminoethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-ZM6: N-(cyclopropylmethyl)-4-(3,4-dichlorobenzoyl)piperazine-1-carboxamide ChemComp-ZM0: 4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide ChemComp-ZMN: 4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide ChemComp-ZMW: N-benzyl-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-ZNX: N-(4-methoxyphenyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide ChemComp-ZOH: (2R)-4-(furan-3-carbonyl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide ChemComp-ZO5: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-ZOK: (2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide ChemComp-ZOU: 4-(furan-2-carbonyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide ChemComp-ZP0: N-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide ChemComp-ZP5: 4-(furan-2-carbonyl)-N-(1,2-oxazol-3-yl)piperazine-1-carboxamide ChemComp-ZPB: N-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-ZPL: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-ZQ0: N-butyl-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide ChemComp-ZQ5: N-butyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-ZQ9: 4-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide
由来	homo sapiens (ヒト)
キーワード	SIGNALING PROTEIN / False negatives / ligand features / rescreening / catalogue / fragment follow-ups / automated chemistry