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5SGV
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BU of 5sgv by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)Cc2ccccc2)c3ccnn3c4ccccc4, micromolar IC50=0.093977
分子名称: 1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, GLYCEROL, MAGNESIUM ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGX
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BU of 5sgx by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(ncc(C)c2n3)C)C)CCC[C@@H]4C(F)(F)F, micromolar IC50=0.027384
分子名称: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGY
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BU of 5sgy by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12nc(cn1ccc(n2)NC(c3c(cnn3CC(C)C)Cl)=O)c4ccccc4, micromolar IC50=0.018785
分子名称: 4-chloro-1-(2-methylpropyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SFG
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BU of 5sfg by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(N[C@H]5CN(c4ccc(cn4)Cl)CC5)=O, micromolar IC50=0.006043
分子名称: MAGNESIUM ION, N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, ZINC ION, ...
著者Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SDX
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BU of 5sdx by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cccc(n1)CCc2nc(cn2C)c3ccccc3)N4CCOCC4, micromolar IC50=3.142777
分子名称: 4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SEF
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BU of 5sef by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(c(n1)CCc2nn3c(n2)c(c(nc3C)C)C)C)N4CCCC4, micromolar IC50=0.013626
分子名称: (4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SH2
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BU of 5sh2 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(c1c(cnn1C)C(N2CCC2)=O)(=O)Nc3cc4c(cc3)sc(n4)N5CCOCC5, micromolar IC50=0.001856
分子名称: 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SE1
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BU of 5se1 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(cc1NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O)C)C(=O)N(C)C, micromolar IC50=0.031527
分子名称: 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SEA
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BU of 5sea by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(c3c(ccc(n3)C4CC4)Nc5cncnc5)=O, micromolar IC50=0.000866
分子名称: 6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SEU
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BU of 5seu by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(cn1nc(nc1cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F, micromolar IC50=0.541196
分子名称: (4R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFC
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BU of 5sfc by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(Nc3nc2nc(cn2cc3)c4ccccc4)=O)C(N5CCC5)=O, micromolar IC50=2.191865
分子名称: 3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Peters, J.U, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFU
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BU of 5sfu by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(Nc1cncnc1)ccc(n2)C3CC3)C(Nc5c(C(N4CCCC4)=O)ccnc5)=O, micromolar IC50=0.018722
分子名称: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SER
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BU of 5ser by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(=O)N(C)CCF)C(Nc3cc2nc(nn2cc3)c4ccccc4)=O, micromolar IC50=0.0009363
分子名称: MAGNESIUM ION, N~4~-(2-fluoroethyl)-N~4~,1-dimethyl-N~5~-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ...
著者Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SFA
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BU of 5sfa by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1cc(nc(c1OCc2nc(cn2C)c3ccccc3)C(N[C@@H]4COCC4)=O)C5CC5, micromolar IC50=0.150444
分子名称: 6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-carboxamide, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SG9
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BU of 5sg9 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc(n1)C=Cc3nc2ccccc2cc3)C)N4CCCC4, micromolar IC50=0.536555
分子名称: 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Neidhart, W, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGQ
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BU of 5sgq by Molmil
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid
分子名称: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SH4
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BU of 5sh4 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc2c(c1)OCO2)nc([nH]3)SCc4nc(c(c(c4C)C)OC)C, micromolar IC50=0.631687
分子名称: 6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Krasso, A, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SHL
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BU of 5shl by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn2c1nc(c2C)C)Cl)N3CCCC3, micromolar IC50=1.188091
分子名称: (4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SFR
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BU of 5sfr by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(=O)N(C)CC)cnn1C)C(Nc3nc2nc(cn2cc3)c4cc(ccc4)OCCF)=O, micromolar IC50=0.006128
分子名称: MAGNESIUM ION, N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ...
著者Joseph, C, Gobbi, L, Benz, J, Schlatter, D, Rudolph, M.G.
登録日2022-01-21
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
5SG6
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BU of 5sg6 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(cnc(C)c2n3)C)C)CCCC4, micromolar IC50=0.0040613
分子名称: (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SGO
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BU of 5sgo by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1cnc(c2c1scc2c3ccc(cc3)F)OCCCOc4cc(ccc4)NC(=O)C, micromolar IC50=0.012
分子名称: N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide, ZINC ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
著者Joseph, C, Benz, J, Flohr, A, Leal, L, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SH6
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BU of 5sh6 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(cccc1)nc(n2C)CCN4CCOc3ccccc3C4=O, micromolar IC50=2.844764
分子名称: 4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Koerner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SI5
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BU of 5si5 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(nc2c(c1)nc(N[S](C)(=O)=O)c3c(nc(n23)CCC)C)OC, micromolar IC50=0.039264
分子名称: MAGNESIUM ION, N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SIJ
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BU of 5sij by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cnc(C)c2nc(nn12)CCc3nc(cn3C)c4ccccc4)C, micromolar IC50=0.00044725
分子名称: 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published
5SJ3
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CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(N2CCCCC2)=O)c(nn3c4ccc(Cl)cc4)C, micromolar IC50=0.143
分子名称: GLYCEROL, MAGNESIUM ION, ZINC ION, ...
著者Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G.
登録日2022-02-01
公開日2022-10-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal Structure of a human phosphodiesterase 10 complex
To be published

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