7G2O
 
 | | Crystal Structure of rat Autotaxin in complex with [2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]-[5-(3-hydroxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone, i.e. SMILES N1(C(=O)N2CC3=C(C2)CN(C3)C(=O)c2cc(OCC3CCOCC3)nc(C3CC3)c2)CC2=C(CC1)C(=NO2)O with IC50=0.00526079 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 (2.06 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G2E
 | | Crystal Structure of rat Autotaxin in complex with 2-(3,4-dichlorophenyl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone, i.e. SMILES Fc1ccc(cc1)Cc1c2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CCc2ncn1 with IC50=0.795943 microM | | Descriptor: | 2-(3,4-dichlorophenyl)-1-{4-[(4-fluorophenyl)methyl]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-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 (1.72 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G2R
 | | Crystal Structure of rat Autotaxin in complex with 7-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one, i.e. SMILES N1(C(=O)N2CC3=C(C2)CN(C3)C(=O)c2cc(OCC3CCOCC3)nc(C3CC3)c2)CC2=NNC(=O)N2CC1 with IC50=0.00627428 microM | | Descriptor: | (4R)-7-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-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 (1.7 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G36
 | | Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-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)c1nc(c(cc1)C1CC1)OCC1CC1 with IC50=0.0606197 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 (1.97 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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1ONZ
 | | Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b | | Descriptor: | 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | | Authors: | Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R. | | Deposit date: | 2003-03-02 | | Release date: | 2003-05-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic
Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
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7G2Z
 | | Crystal Structure of rat Autotaxin in complex with 3-cyclopropyl-5-[3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile, i.e. SMILES N1(C(=O)NN=C1COc1c(c(c(cc1)CC)F)Oc1cc(cc(c1)C#N)C1CC1)C with IC50=0.132219 microM | | Descriptor: | 3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Billedeau, R, 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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7G38
 | | Crystal Structure of rat Autotaxin in complex with 3-[3-[[(4-bromophenyl)methylamino]methyl]indol-1-yl]-N-methylpropanamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[3-({[(4-bromophenyl)methyl]amino}methyl)-1H-indol-1-yl]-N-methylpropanamide, ACETATE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Lubbers, T, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G3J
 | | Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)imidazol-2-yl]methoxy]benzonitrile, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)N2C3(CC2)COC3)N1C with IC50=0.124297 microM | | Descriptor: | 5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1H-imidazol-2-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 (1.99 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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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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7G3Y
 | | Crystal Structure of rat Autotaxin in complex with N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-6-(oxetan-3-ylsulfonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-amine, i.e. SMILES Clc1cc2c(cc1)C[C@@H](C2)Nc1ncc2CN(Cc2n1)S(=O)(=O)C1COC1 with IC50=0.0214337 microM | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | 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 (1.62 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G4H
 | | Crystal Structure of rat Autotaxin in complex with [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate, i.e. SMILES N1(CCN2C(=CC(=N2)C(=O)N2CCC3=C(C2)N=NN3)C1)C(=O)OCc1c(cc(cc1)OC(F)(F)F)C with IC50=0.268343 microM | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE 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 (2.06 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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7G4K
 | | Crystal Structure of rat Autotaxin in complex with 5-(4-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-N-methyl-1,3-thiazole-4-carboxamide, i.e. SMILES C1(=NC(=C(S1)c1ccc(cc1)Cl)C(=O)NC)N1c2c(N=C1)cc(c(c2)OC)OC with IC50=0.0108616 microM | | Descriptor: | 5-(4-chlorophenyl)-2-(5,6-dimethoxy-2,3-dihydro-1H-benzimidazol-1-yl)-N-methyl-1,3-thiazole-4-carboxamide, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Goodnow, R, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.85 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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7G4W
 | | Crystal Structure of rat Autotaxin in complex with (6-chloro-9H-carbazol-2-yl)-[(1R,2S,6R,7S)-4,9-diazatricyclo[5.3.0.0-2,6]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)c1ccc2-c3c(Nc2c1)ccc(c3)Cl with IC50=0.26635 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 (1.85 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G5I
 | | Crystal Structure of rat Autotaxin in complex with rac-(E)-1-[rac-(3aR,8aS)-2-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-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)N1CCC2=C(C1)C=NN2 with IC50=1.45741 microM | | Descriptor: | (2E)-1-[(3aR,8aS)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-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 (2.23 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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2OI4
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7K6G
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1 | | Descriptor: | 1,2-ETHANEDIOL, 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Karim, M.R, Zhu, J.Y, Schonbrunn, E. | | Deposit date: | 2020-09-20 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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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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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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3S3E
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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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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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