7G30
 
 | | Crystal Structure of rat Autotaxin in complex with 3-fluoro-4-[[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide, i.e. SMILES c1(c(F)cc(S(=O)(=O)N)cc1)SC[C@H]1CCN(CC1)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.0105744 microM | | Descriptor: | 3-fluoro-4-({[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}sulfanyl)benzene-1-sulfonamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G3C
 | | Crystal Structure of rat Autotaxin in complex with 2-(3,4-dichlorophenyl)-1-[8-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone, i.e. SMILES Fc1ccc(cc1)Cc1c2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CCc2ccc1 with IC50=0.769073 microM | | Descriptor: | 2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G3K
 | | Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazin-3-yl)methoxy]benzonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C2N1CCN(C2=O)C)Cl)C#N with IC50=0.416172 microM | | Descriptor: | 5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Green, L, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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5QEI
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKTTA024495b | | Descriptor: | 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.743 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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7G3W
 | | Crystal Structure of rat Autotaxin in complex with N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine, i.e. SMILES c1c(cnc(n1)N[C@H]1Cc2cc(Cl)ccc2C1)C1=NC(=NO1)C with IC50=0.186827 microM | | Descriptor: | ACETATE ION, CALCIUM ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Pinard, E, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G45
 | | Crystal Structure of rat Autotaxin in complex with 3-(4-chloro-5-methyl-2-propan-2-ylphenyl)-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES c1c(c(cc(c1C(C)C)C1=NNC(=O)N1C)C)Cl with IC50=0.843581 microM | | Descriptor: | (5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G3X
 | | Crystal Structure of rat Autotaxin in complex with (2S)-1-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]azetidine-2-carboxamide | | Descriptor: | (2R)-1-{[(2,1,3-benzothiadiazol-4-yl)oxy]acetyl}azetidine-2-carboxamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Cai, J, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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1VVJ
 | | Crystal Structure of Frameshift Suppressor tRNA SufA6 bound to Codon CCC-G on the Ribosome | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Maehigashi, T, Dunkle, J.A, Dunham, C.M. | | Deposit date: | 2013-05-24 | | Release date: | 2014-08-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.440001 Å) | | Cite: | Structural insights into +1 frameshifting promoted by expanded or modification-deficient anticodon stem loops.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7G4J
 | | Crystal Structure of rat Autotaxin in complex with 4-[rac-(E)-3-oxo-3-[rac-(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]prop-1-enyl]benzonitrile, i.e. SMILES C1C[C@@H]2[C@H](CCN1C(=O)/C=C/c1ccc(cc1)C#N)CN(C2)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.193037 microM | | Descriptor: | 4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G4U
 | | Crystal Structure of rat Autotaxin in complex with (E)-1-[(3aS,8aR)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, i.e. SMILES C1C[C@@H]2[C@H](CCN1C(=O)/C=C/c1ccc(cc1)OC(F)(F)F)CN(C2)C(=O)[C@@H]1CCC2=C(C1)N=NN2 with IC50=0.0213266 microM | | Descriptor: | (2E)-1-[(3aR,8aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G51
 | | Crystal Structure of rat Autotaxin in complex with (5Z)-5-[(4-phenoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one, i.e. SMILES C1(=Cc2ccc(Oc3ccccc3)cc2)/C(=O)N=C(S1)N1CCCC1 with IC50=0.135695 microM | | Descriptor: | (5Z)-5-[(4-phenoxyphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Chen, S, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G54
 | | Crystal Structure of rat Autotaxin in complex with tert-butyl (4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxylate, i.e. SMILES c1cc(cc(c1c1cc2c(cc1)NC(=O)[C@@H]1N(C2=O)CCN(C1)C(=O)OC(C)(C)C)F)Cl with IC50=0.506839 microM | | Descriptor: | CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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2Y77
 | | Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate | | Descriptor: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, Tizon, L, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Ainsa, J.A, Castedo, L, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2011-01-28 | | Release date: | 2011-08-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors.
J. Med. Chem., 54, 2011
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7G5D
 | | Crystal Structure of rat Autotaxin in complex with [(3aR,6aR)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[4-(4-chlorophenyl)phenyl]methanone, i.e. SMILES N1(C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1ccc(cc1)c1ccc(cc1)Cl)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.00428865 microM | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G5P
 | | Crystal Structure of rat Autotaxin in complex with N-[(1R,3S)-3-[(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl]cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide, i.e. SMILES C1[C@@H](CC[C@@H]1C(=O)N1CCN(C(=O)[C@@H]1Cc1ccccc1)CC(=O)NC)NC(=O)c1ccc(c(c1)C(F)(F)F)Cl with IC50=0.17269 microM | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G5K
 | | Crystal Structure of rat Autotaxin in complex with 3-(2,6-dichlorophenyl)-7-[(2-hydroxy-2-phenylethyl)amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one, i.e. SMILES N1(c2c(cccc2Cl)Cl)Cc2c(N(C1=O)C)nc(nc2)NC[C@@H](c1ccccc1)O with IC50=0.0487403 microM | | Descriptor: | 3-(2,6-dichlorophenyl)-7-{[(2R)-2-hydroxy-2-phenylethyl]amino}-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Harris, W, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G2K
 | | Crystal Structure of rat Autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile, i.e. SMILES c1c(ccc(c1c1cc(c(Cl)cc1OCC1=NNC(=O)N1C)C#N)F)OC1CC1 with IC50=0.0091413 microM | | Descriptor: | (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G31
 | | Crystal Structure of rat Autotaxin in complex with (3S)-3-(3-bromophenyl)-3-[[2-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy]acetyl]amino]-N-methylpropanamide, i.e. SMILES FC1(F)CN(Cc2c(c(ccc2)OC)OCC(=O)N[C@H](c2cc(ccc2)Br)CC(=O)NC)C1 with IC50=0.276983 microM | | Descriptor: | (3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide, ACETATE ION, BROMIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G2H
 | | Crystal Structure of rat Autotaxin in complex with 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide, i.e. SMILES O=C(N1CC[C@@H](S(=O)(=O)c2c(F)cc(S(=O)(=O)N)cc2)CC1)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.00379624 microM | | Descriptor: | 3-fluoro-4-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidine-4-sulfonyl]benzene-1-sulfonamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G3U
 | | Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]imidazol-2-yl]methoxy]benzonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C(N1C)C1=NOC(=C1)C1COC1)Cl)C#N with IC50=0.0167757 microM | | Descriptor: | 5-tert-butyl-2-chloro-4-({(5M)-1-methyl-5-[5-(oxetan-3-yl)-1,2-oxazol-3-yl]-1H-imidazol-2-yl}methoxy)benzonitrile, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mazunin, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G2I
 | | Crystal Structure of rat Autotaxin in complex with 3-fluoro-4-[2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide, i.e. SMILES c1(S(=O)(=O)CC[C@H]2CCN(C(=O)CCc3c(CN4N=C(C)N=N4)cc(C(F)(F)F)cc3)CC2)ccc(S(=O)(=O)N)cc1F with IC50=0.00184303 microM | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G43
 | | Crystal Structure of rat Autotaxin in complex with 3-[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES C(C1=NNC(=O)N1C)Oc1cc2c(cc1C1CC1)SC(=N2)C with IC50=1.05467 microM | | Descriptor: | 5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G2U
 | | Crystal Structure of rat Autotaxin in complex with [2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindol-5-yl]-(3-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methanone, i.e. SMILES C1C(C1)c1cc(C(=O)N2Cc3c(ccc(c3)C(=O)N3CCC4=C(C3)C(=NO4)O)C2)cc(OCC2CCOCC2)n1 with IC50=0.0102556 microM | | Descriptor: | (2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G4E
 | | Crystal Structure of rat Autotaxin in complex with (5E)-5-[(4-tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one, i.e. SMILES N1=C(S/C(=C/c2ccc(C(C)(C)C)cc2)/C1=O)N1CCCC1 with IC50=0.210793 microM | | Descriptor: | (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Canesso, R, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G4T
 | | Crystal Structure of rat Autotaxin in complex with (6-bromonaphthalen-2-yl)-[rac-(1R,2R,6S,7S)-9-(1H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1ccc2c(c1)ccc(c2)Br with IC50=0.127386 microM | | Descriptor: | CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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