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PDB: 202 results
7G2E
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BU of 7g2e by Molmil
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
7G2F
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BU of 7g2f by Molmil
Crystal Structure of rat Autotaxin in complex with 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]sulfonylbenzenesulfonamide, i.e. SMILES FC(c1cc(c(CCC(=O)N2CCN(CC2)S(=O)(=O)c2ccc(S(=O)(=O)N)cc2)cc1)CN1N=NC(=N1)C)(F)F with IC50=0.0525995 microM
Descriptor: 4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-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 (2.32 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2G
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BU of 7g2g by Molmil
Crystal Structure of rat Autotaxin in complex with 3-fluoro-4-[[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]methyl]benzenesulfonamide, i.e. SMILES N1(CCN(CC1)Cc1c(cc(S(=O)(=O)N)cc1)F)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.0203648 microM
Descriptor: 3-fluoro-4-{[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]methyl}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 (2.06 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2H
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BU of 7g2h by Molmil
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
7G2I
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BU of 7g2i by Molmil
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
7G2J
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BU of 7g2j by Molmil
Crystal Structure of rat Autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile, i.e. SMILES C1C(C1)Oc1ccc(F)c(c1)c1cc(C#N)c(Cl)cc1OCC1=NNc2ncccc12 with IC50=0.0201566 microM
Descriptor: (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-b]pyridin-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 (1.93 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2K
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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
7G2L
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BU of 7g2l by Molmil
Crystal Structure of rat Autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-(1H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)benzonitrile, i.e. SMILES C1C(C1)Oc1ccc(F)c(c1)c1cc(C#N)c(Cl)cc1OCC1=NNc2cnccc12 with IC50=0.787674 microM
Descriptor: (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-c]pyridin-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 (1.9 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2M
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Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[2-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-3-sulfonamide, i.e. SMILES C12=C(CN(C1)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F)CN(C2)C(=O)c1ncc(cc1F)S(=O)(=O)N with IC50=0.0018642 microM
Descriptor: 5-fluoro-6-[5-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)-3,4,5,6-tetrahydropyrrolo[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 (2.41 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2N
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BU of 7g2n by Molmil
Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfanylpyridine-3-sulfonamide, i.e. SMILES O=C(N1CC[C@@H](Sc2c(F)cc(S(=O)(=O)N)cn2)CC1)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.00881095 microM
Descriptor: 5-fluoro-6-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}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 (2.4 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2O
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BU of 7g2o by Molmil
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
7G2P
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Crystal Structure of rat Autotaxin in complex with 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluoropiperidine-4-sulfonamide, i.e. SMILES F[C@@]1(S(=O)(=O)N)CCN(CC1)C(=O)N1CC2=C(CN(C(=O)c3cc(C4CC4)nc(OCC4CCOCC4)c3)C2)C1 with IC50=0.00217681 microM
Descriptor: 1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-4-fluoropiperidine-4-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 (1.95 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2Q
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Crystal Structure of rat Autotaxin in complex with 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidine-4-sulfonamide, i.e. SMILES N1(C(=O)N2CC3=C(CN(C3)C(=O)c3cc(nc(c3)C3CC3)OCC3CCOCC3)C2)CC[C@@H](CC1)S(=O)(=O)N with IC50=0.00248328 microM
Descriptor: 1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]piperidine-4-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 (1.83 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2R
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BU of 7g2r by Molmil
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
7G2S
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Crystal Structure of rat Autotaxin in complex with 4-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]sulfanylbenzenesulfonamide, i.e. SMILES c1(C(F)(F)F)ccc(Cc2c3CN(C(=O)CSc4ccc(S(=O)(=O)N)cc4)CCc3ncn2)cc1 with IC50=3.44948 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 (1.65 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2T
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Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-6-yl]methanone, i.e. SMILES c12c(cc(cc1)C(=O)N1CCC3=C(CC1)NN=C3OCc1c(cc(c(c1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 microM
Descriptor: (1H-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1H)-yl}methanone, 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 (1.55 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2U
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BU of 7g2u by Molmil
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
7G2V
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Crystal Structure of rat Autotaxin in complex with 4-[3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carbonyl]-2,3-difluorobenzenesulfonamide, i.e. SMILES c1(c(c(c(cc1)C(=O)N1CCC2=C(CC1)NN=C2OCc1c(cc(c(c1)C)Cl)C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 microM
Descriptor: 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}-2,3-difluorobenzene-1-sulfonamide, 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 (1.52 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2W
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Crystal Structure of rat Autotaxin in complex with 4-[3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carbonyl]benzenesulfonamide, i.e. SMILES c1(ccc(cc1)C(=O)N1CCC2=C(CC1)NN=C2OCc1c(cc(c(c1)C)Cl)C(C)(C)C)S(=O)(=O)N with IC50=0.0150328 microM
Descriptor: 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}benzene-1-sulfonamide, 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 (1.25 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2X
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Crystal Structure of rat Autotaxin in complex with 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidine-4-sulfonamide, i.e. SMILES C1C2=C(C[C@H]1C(=O)N1CC[C@@H](S(=O)(=O)N)CC1)CN(C2)C(=O)c1cc(nc(c1)C1CC1)OCC1CCOCC1 with IC50=0.0015731 microM
Descriptor: 1-(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-5-carbonyl)piperidine-4-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 (1.45 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2Y
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Crystal Structure of rat Autotaxin in complex with 2-[(R)-2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfinyl]-1,3-thiazole-5-sulfonamide, i.e. SMILES C1(=NC=C(S(=O)(=O)N)S1)[S@](=O)CC[C@H]1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2CN2N=NC(=N2)C)CC1 with IC50=0.00230987 microM
Descriptor: 2-{(R)-2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-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 (1.68 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2Z
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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
7G30
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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
7G31
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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
7G32
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BU of 7g32 by Molmil
Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(4-sulfamoylpiperidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES FC(Oc1ccc(cc1)COC(=O)N1C[C@H]2[C@H](C1)CN(C2)C(=O)N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 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 (1.88 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published

238582

건을2025-07-09부터공개중

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