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PDB: 844 results
7G63
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Crystal Structure of rat Autotaxin in complex with [4-cyano-2-(2,2-dimethylpropanoylamino)phenyl]methyl (3aS,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES C1N(C[C@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)OCc1c(cc(cc1)C#N)NC(=O)C(C)(C)C with IC50=0.0139432 microM
Descriptor: ACETATE ION, 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 (2.08 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6G
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Crystal Structure of rat Autotaxin in complex with 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
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 (1.79 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7P
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Crystal Structure of rat Autotaxin in complex with 3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
Descriptor: 3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine, ACETATE ION, BROMIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Goetschi, E, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6W
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Crystal Structure of rat Autotaxin in complex with N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinazolin-3-yl]acetamide, i.e. SMILES O=C1N(CC(=O)NCc2cc(Cl)c(Cl)cc2)C=Nc2c1cc(N1CCN(C[C@H]3CCOC3)CC1)cc2 with IC50=0.0358891 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, 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
7G7D
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Crystal Structure of rat Autotaxin in complex with 5-[3-oxo-3-[rac-(3aR,8aS)-6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]propyl]-3H-1,3-oxazol-2-one, i.e. SMILES C1C[C@@H]2[C@H](CCN1C(=O)c1cc(nc(c1)OCC1CCOCC1)C1CC1)CN(C2)C(=O)CCC1=CNC(=O)O1 with IC50=0.0580555 microM
Descriptor: 5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-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 (2.06 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G67
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Crystal Structure of rat Autotaxin in complex with 3-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-1,4-dihydropyrazol-5-one
Descriptor: (4R)-5-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3H-pyrazol-3-one, 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 (1.97 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7T
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Crystal Structure of rat Autotaxin in complex with 6-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide, i.e. SMILES c1(ncc(cc1)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1cc(nc(c1)OCC1CCOCC1)C1CC1 with IC50=0.00465744 microM
Descriptor: 6-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-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 (1.79 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G65
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Crystal Structure of rat Autotaxin in complex with 4-pyrrolidin-1-yl-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(pyrrolidin-1-yl)-3-{(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl}benzamide, ACETATE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Hada, K, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6L
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Crystal Structure of rat Autotaxin in complex with 2-[6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide, i.e. SMILES c1(ccc(c(c1)Cl)Cl)CNC(=O)CN1C(=O)c2cc(ccc2N=C1)N1CCN(CC1)C(=O)C1CCCC1 with IC50=0.00120236 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-{6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl}-N-[(3,4-dichlorophenyl)methyl]acetamide, ACETATE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, 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
7G71
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Crystal Structure of rat Autotaxin in complex with 2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide, i.e. SMILES C(C(=O)NCc1cc(c(cc1)Cl)Cl)N1C(=O)c2c(ccc(c2)N2CCN(CC2)C(=O)C)N=C1C with IC50=1.2328 microM
Descriptor: 2-[6-(4-acetylpiperazin-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide, CALCIUM ION, CHLORIDE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Nettekoven, M, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6K
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Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2-oxo-1H-[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES C1N(C[C@@H]2[C@@H]1CN(C2)C(=O)OCc1ccc(cc1)OC(F)(F)F)C(=O)c1ccc2c(n1)OC(=O)N2 with IC50=0.00908453 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 (2.29 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6X
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Crystal Structure of rat Autotaxin in complex with N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3-yl]acetamide, i.e. SMILES NS(=O)(=O)CCCC(=O)N1CCN(c2ccc3c(c2)C(=O)N(C=N3)CC(=O)NCc2ccc(c(c2)Cl)Cl)CC1 with IC50=0.00464057 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7H
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Crystal Structure of rat Autotaxin in complex with (E)-N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide, i.e. SMILES CC1=NN(N=N1)Cc1cc(C(F)(F)F)ccc1/C=C/C(=O)N(CCOc1ccccc1)C with IC50=0.00849012 microM
Descriptor: (2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide, 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 (1.79 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7C
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Crystal Structure of rat Autotaxin in complex with 4-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one, i.e. SMILES c1(cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(F)cc1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 microM
Descriptor: 4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one, 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 (1.79 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7R
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Crystal Structure of rat Autotaxin in complex with 3-[(Z)-1-butan-2-yloxy-2-(2,4-dichlorophenyl)ethenyl]pyridine, i.e. SMILES C(=Cc1c(cc(cc1)Cl)Cl)(/c1cccnc1)O[C@@H](CC)C with IC50=0.375554 microM
Descriptor: 3-[(Z)-1-{[(2S)-butan-2-yl]oxy}-2-(2,4-dichlorophenyl)ethenyl]pyridine, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Pfiffner, A, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7X
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Crystal Structure of rat Autotaxin in complex with N-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-N-[2-(4-sulfamoylphenoxy)ethyl]propanamide, i.e. SMILES CC1=NN(N=N1)Cc1cc(C(F)(F)F)ccc1CCC(=O)N(CCOc1ccc(cc1)S(=O)(=O)N)C with IC50=0.259045 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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 (1.54 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6B
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Crystal Structure of rat Autotaxin in complex with 6-chloro-9-[2-(oxan-2-yloxy)ethyl]-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one, i.e. SMILES c1(ccc2c(c1)C1=C(N2CCO[C@H]2OCCCC2)C(=O)NCC1)Cl with IC50=4.25663 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one, ACETATE ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Koyama, K, 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
7G6A
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Crystal Structure of rat Autotaxin in complex with 5-(1-acetyl-4-piperidyl)-4-[(E)-[3,5-bis(trifluoromethyl)phenyl]azo]-1,2-dihydropyrazol-3-one, i.e. SMILES CC(=O)N1CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)NN2 with IC50=2.9986 microM
Descriptor: 5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one, 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 (1.63 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6M
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Crystal Structure of rat Autotaxin in complex with [(3aS,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1H-benzotriazol-5-yl)methanone, i.e. SMILES N1(C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1cc(nc(c1)OCC1CCOCC1)C1CC1)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.00159445 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 (2.13 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G6O
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Crystal Structure of rat Autotaxin in complex with 6-[(3aR,6aR)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide, i.e. SMILES N1(C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1cc(c(nc1)OC1CCOCC1)C1CC1)C(=O)c1ncc(cc1)S(=O)(=O)N with IC50=0.0360867 microM
Descriptor: 6-[(3aR,6aS)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridine-3-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-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 (2.19 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G70
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Crystal Structure of rat Autotaxin in complex with [(3aS,6aS)-5-[2-(dimethylamino)-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1H-benzotriazol-5-yl)methanone, i.e. SMILES c1(ccc2c(c1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1cc(nc(c1)OCC1CCOCC1)N(C)C with IC50=0.0094279 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 (1.79 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7E
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Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aR,6aR)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C[C@]2(C1)C with IC50=0.0156721 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 (1.94 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G72
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Crystal Structure of rat Autotaxin in complex with 2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
Descriptor: 2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Nettekoven, M, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7G
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Crystal Structure of rat Autotaxin in complex with 2-[7-(1-acetylpiperidin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide, i.e. SMILES c1(ccc(c(c1)Cl)Cl)CN(C(=O)CC1=CN=C2C=CC(=CN2C1=O)C1CCN(CC1)C(=O)C)C with IC50=0.798931 microM
Descriptor: 2-[(5M,9aM)-7-(1-acetylpiperidin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide, ACETATE ION, CALCIUM ION, ...
Authors:Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G.
Deposit date:2023-06-05
Release date:2024-12-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7U
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Crystal Structure of rat Autotaxin in complex with 4-[(3aR,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide, i.e. SMILES c1(ccc(cc1F)S(=O)(=O)N)C(=O)N1C[C@@H]2[C@@H](C1)CN(C2)C(=O)c1cc(nc(c1)OCC1CCOCC1)C1CC1 with IC50=0.00563561 microM
Descriptor: 4-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-3-fluorobenzene-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 (1.93 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published

236371

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