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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
7G3P
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Crystal Structure of rat Autotaxin in complex with [2-[(4,6-dichloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. SMILES c1(Cl)c2C[C@@H](Nc3ncc(cn3)C(=O)N3CCC43COC4)Cc2cc(Cl)c1 with IC50=0.0133598 microM
Descriptor: (2-{[(2R)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, 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 (1.58 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
7G4P
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Crystal Structure of rat Autotaxin in complex with rac-(E)-1-[rac-(3aR,8aS)-2-(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 N1(CC[C@@H]2[C@H](CC1)CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)/C=C/c1ccc(cc1)OC(F)(F)F with IC50=0.00155284 microM
Descriptor: (2E)-1-[(3aR,8aS)-2-(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 (2.12 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G2I
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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
4K4Q
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TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site
Descriptor: 3-bromo-2,6-dimethoxybenzoic acid, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
Authors:Tiefenbrunn, T, Stout, C.D.
Deposit date:2013-04-12
Release date:2013-09-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Chem.Biol.Drug Des., 83, 2014
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
7G40
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BU of 7g40 by Molmil
Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-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(c2c(c1)cccc2)OCC(F)(F)F with IC50=0.0187536 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 (1.89 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3A
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Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile, i.e. SMILES C(C1=NNC(=O)N1C(C)C)Oc1cc(c(cc1C(C)(C)C)C#N)C with IC50=0.0371228 microM
Descriptor: 5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}benzonitrile, CALCIUM ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
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 (1.79 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3V
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Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[5-(6-methoxypyrimidin-4-yl)-1-methylimidazol-2-yl]methoxy]benzonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C(N1C)c1cc(ncn1)OC)Cl)C#N with IC50=0.0417382 microM
Descriptor: 5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-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 (1.74 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3X
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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
4TPL
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BU of 4tpl by Molmil
West Nile Virus Non-structural protein 1 (NS1) Form 1 crystal
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, OXTOXYNOL-10, ...
Authors:Akey, D.L, Smith, J.L.
Deposit date:2014-06-08
Release date:2014-10-15
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Use of massively multiple merged data for low-resolution S-SAD phasing and refinement of flavivirus NS1.
Acta Crystallogr.,Sect.D, 70, 2014
2OLN
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BU of 2oln by Molmil
NikD, an unusual amino acid oxidase essential for nikkomycin biosynthesis: closed form at 1.15 A resolution
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, PYRIDINE-2-CARBOXYLIC ACID, SODIUM ION, ...
Authors:Carrell, C.J, Bruckner, R.C, Venci, D, Zhao, G, Jorns, M.S, Mathews, F.S.
Deposit date:2007-01-19
Release date:2007-07-31
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:NikD, an unusual amino acid oxidase essential for nikkomycin biosynthesis: structures of closed and open forms at 1.15 and 1.90 A resolution
Structure, 15, 2007
7G5R
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BU of 7g5r by Molmil
Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-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)c1cc(c(nc1)OCC(F)(F)F)C1CC1 with IC50=0.00395687 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 (2.1 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G5N
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Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-(4-methoxynaphthalene-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)c1cc(c2c(c1)cccc2)OC with IC50=0.0878229 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 (1.67 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3N
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Crystal Structure of rat Autotaxin in complex with [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. SMILES CC1(O)CC2(CCN2C(=O)c3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3)C1 with IC50=0.0155951 microM
Descriptor: (2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6S)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone, 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 (1.72 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G67
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BU of 7g67 by Molmil
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
7G5Q
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Crystal Structure of rat Autotaxin in complex with (3S)-3-[[2-[2-methoxy-6-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]acetyl]amino]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide, i.e. SMILES c1cc(cc(c1)C(F)(F)F)[C@H](CC(=O)NC)NC(=O)COc1c(cccc1CN(CC1=NC(=CS1)C)C)OC with IC50=0.814833 microM
Descriptor: (3R)-3-{2-[2-methoxy-6-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]acetamido}-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide, 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 (1.64 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G3U
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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
7G7Q
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Crystal Structure of rat Autotaxin in complex with [2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]-[rac-(3aR,8aS)-2-(3-hydroxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]methanone, i.e. SMILES N1(C(=O)N2C[C@H]3CCN(CC[C@H]3C2)C(=O)c2cc(C3CC3)nc(OCC3CCOCC3)c2)CC2=C(CC1)C(=NO2)O with IC50=0.00552809 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 (2.02 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7L
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Crystal Structure of rat Autotaxin in complex with N-[(3-chloro-4-cyanophenyl)methyl]-2-[7-[1-(2-methoxyacetyl)piperidin-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-methylacetamide, i.e. SMILES COCC(=O)N1CCC(CC1)c1cc2C(=O)N(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)CCc2cc1 with IC50=0.271593 microM
Descriptor: ACETATE ION, CALCIUM ION, CHLORIDE 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 (1.62 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
7G76
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Crystal Structure of rat Autotaxin in complex with 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide, i.e. SMILES O=C(C)N1CCN(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(c(Cl)c3)C#N)C(=O)c2c1 with IC50=0.036628 microM
Descriptor: 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)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 (1.5 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7W
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Crystal Structure of rat Autotaxin in complex with 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide, i.e. SMILES C(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.0212583 microM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-carbonyl]benzene-1-sulfonamide, ACETATE 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 (1.61 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published
7G7M
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Crystal Structure of rat Autotaxin in complex with N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[4-oxo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3-yl]acetamide, i.e. SMILES N1=C(SC=C1)N1CCN(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(c(c3)Cl)Cl)C(=O)c2c1 with IC50=0.0764342 microM
Descriptor: ACETATE ION, CALCIUM ION, CHLORIDE 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 (1.69 Å)
Cite:Crystal Structure of a rat Autotaxin complex
To be published

243083

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