LiteFold/PDB huggingface dataset:
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.61 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Green, L., Rudolph, M.G.
PDB entry 7g3l: Crystal Structure of rat Autotaxin in complex with 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,3-dimethylimidazole-4-carboxamide, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)NC)N1C with IC50=0.0853541 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.84 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Green, L., Rudolph, M.G.
PDB entry 7g3m: Crystal Structure of rat Autotaxin in complex with 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-3-methyl-N-(oxetan-3-yl)imidazole-4-carboxamide, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)NC2COC2)N1C with IC50=0.0161695 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.75 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Green, L., Rudolph, M.G.
PDB entry 7g3n: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.72 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3o: Crystal Structure of rat Autotaxin in complex with 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(1H-triazol-5-yl)ethoxy]ethanone, i.e. SMILES c12c(cccc1)CC(C2)Nc1ncc2c(n1)CN(C2)C(=O)COCCC1=CN=NN1 with IC50=0.0017376 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.6 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3p: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.58 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3q: Crystal Structure of rat Autotaxin in complex with 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N-(1,1-dioxothietan-3-yl)-3-methylimidazole-4-carboxamide, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)NC2CS(=O)(=O)C2)N1C with IC50=0.0049749 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.78 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Green, L., Rudolph, M.G.
PDB entry 7g3r: Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)methoxy]benzonitrile, i.e. SMILES O=C1NN=C(CC1)COc1cc(C)c(C#N)cc1C(C)(C)C with IC50=0.0299365 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.76 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Ratni, H., Rudolph, M.G.
PDB entry 7g3s: Crystal Structure of rat Autotaxin in complex with 2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-6-(oxetan-3-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one, i.e. SMILES O=C1N(C2COC2)Cc2nc(N[C@H]3Cc4c(C3)ccc(c4)Cl)ncc12 with IC50=0.150181 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.77 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3t: Crystal Structure of rat Autotaxin in complex with (2S)-6-chloro-2-[[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile, i.e. SMILES C1c2cc(cc(C#N)c2C[C@H]1Nc1ncc(cn1)C(=O)N1C2(COC2)CC1)Cl with IC50=0.00758135 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.33 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.75 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mazunin, D., Rudolph, M.G.
PDB entry 7g3v: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.74 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Green, L., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.51 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3x: Crystal Structure of rat Autotaxin in complex with (2S)-1-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]azetidine-2-carboxamide
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.82 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Cai, J., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.62 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3z: Crystal Structure of rat Autotaxin in complex with 3-(2-fluoro-4-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyltetrazol-1-yl)benzamide, i.e. SMILES C(c1ncc(nc1)C)NC(=O)c1cc(cc(N2C(=NN=N2)CCC)c1)c1ccc(cc1F)C with IC50=0.771863 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.9 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Hu, L., Rudolph, M.G.
PDB entry 7g40: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.89 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g41: Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate, i.e. SMILES c1c(cc(cc1Cl)COC(=O)N1CCC2(CC1)CN(C2)C(=O)C)Cl with IC50=0.716927 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.11 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g42: Crystal Structure of rat Autotaxin in complex with 4-[[6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzonitrile, i.e. SMILES C12=C(CN(CC1)C(=O)CCC1=CN=CN1)N(c1c2cc(cc1)Cl)Cc1ccc(cc1)C#N with IC50=1.37998 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.07 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Masubuchi, K., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.94 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g44: Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl rac-(3aR,6aS)-2-(4-sulfamoylbenzoyl)-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)c1ccc(cc1)S(=O)(=O)N)C(=O)OCc1cc(cc(c1)Cl)Cl with IC50=0.0573624 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.77 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.8 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g46: Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES N1(C[C@@H]2[C@@H](C1)CN(C2)C(=O)OCc1ccc(cc1)OC(F)(F)F)C(=O)[C@@H]1CCC2=C(C1)N=NN2 with IC50=0.00614797 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.93 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g47: Crystal Structure of rat Autotaxin in complex with 3-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.94 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g48: Crystal Structure of rat Autotaxin in complex with [(3aS,6aS)-5-(4-methoxynaphthalene-2-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(c2c(c1)cccc2)OC)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.11329 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.77 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g49: Crystal Structure of rat Autotaxin in complex with 8-(2-fluorophenyl)-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.9 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Goetschi, E., Rudolph, M.G.
PDB entry 7g4a: Crystal Structure of rat Autotaxin in complex with (3-chloro-5-methylsulfonylphenyl)methyl 2-(1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate, i.e. SMILES c1c(cc(cc1S(=O)(=O)C)COC(=O)N1CCC2(CC1)CN(C2)C(=O)c1ccc2c(c1)N=NN2)Cl with IC50=0.332347 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.67 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4b: Crystal Structure of rat Autotaxin in complex with [2-fluoro-4-(trifluoromethyl)phenyl]methyl 2-(4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate, i.e. SMILES C1N(CC21CCN(CC2)C(=O)OCc1c(cc(cc1)C(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.16 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g4c: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-(1-ethyl-4-propan-2-yloxyindole-6-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)c1cc2c(c(c1)OC(C)C)C=CN2CC with IC50=0.0412147 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.64 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4d: Crystal Structure of rat Autotaxin in complex with rac-(E)-1-[rac-(1R,2S,6R,7S)-9-(1H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, 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)/C=C/c1ccc(cc1)OC(F)(F)F with IC50=0.00827722 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.18 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.03 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Canesso, R., Rudolph, M.G.
PDB entry 7g4f: Crystal Structure of rat Autotaxin in complex with (E)-1-[(3aR,6aR)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, i.e. SMILES C1N(C[C@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)/C=C/c1ccc(cc1)OC(F)(F)F with IC50=0.00118848 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.06 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4g: Crystal Structure of rat Autotaxin in complex with 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid, i.e. SMILES c12c(c(ccc1C(=O)C=C(O2)C(=O)O)OC[C@@H](COc1c(c(c(cc1)C(=O)C)O)CCC)O)CCC with IC50=0.249971 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.71 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Wasyliw, N., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.06 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g4i: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(3aR,6aS)-5-[2-(3,5-dichlorophenyl)ethylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone, i.e. SMILES c1(ccc2c(c1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O)CCc1cc(cc(c1)Cl)Cl with IC50=0.129444 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.62 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Tang, G., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.38 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.85 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Goodnow, R., Rudolph, M.G.
PDB entry 7g4l: Crystal Structure of rat Autotaxin in complex with N-[2-amino-4-[3-[4-(trifluoromethyl)phenyl]propanoyl]phenyl]acetamide, i.e. SMILES c1c(ccc(c1N)NC(=O)C)C(=O)CCc1ccc(cc1)C(F)(F)F with IC50=0.529423 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.71 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g4m: Crystal Structure of rat Autotaxin in complex with N-benzyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-phenylacetamide
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.08 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g4n: Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-sulfamoylpyridine-3-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)c1cnc(cc1)S(=O)(=O)N)(F)F with IC50=0.0134798 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.67 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4o: Crystal Structure of rat Autotaxin in complex with [3-(2-hydroxy-4,6-dimethylphenyl)-3-methylbutyl] 2,2-dimethylpropanoate, i.e. SMILES c1c(cc(c(c1O)C(CCOC(=O)C(C)(C)C)(C)C)C)C with IC50=1.13176 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.64 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mizuguchi, E., Rudolph, M.G.
PDB entry 7g4p: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.12 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4q: Crystal Structure of rat Autotaxin in complex with (3-chloro-5-cyanophenyl)methyl rac-(3aR,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)OCc1cc(cc(c1)Cl)C#N with IC50=0.729656 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.76 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g4r: Crystal Structure of rat Autotaxin in complex with (3-chloro-5-methylsulfonylphenyl)methyl rac-(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate, i.e. SMILES N1(CC[C@@H]2[C@H](CC1)CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)OCc1cc(cc(c1)Cl)S(=O)(=O)C with IC50=0.00849941 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.09 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4s: Crystal Structure of rat Autotaxin in complex with 3-(4-chlorophenyl)-5-methyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine, i.e. SMILES C12=C(C=NN1C(=CC(=N2)C)NC[C@@H]1OCCC1)c1ccc(cc1)Cl with IC50=0.95455 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.79 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.96 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.77 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4v: Crystal Structure of rat Autotaxin in complex with N-(4-imidazol-1-ylbutyl)-N-[[6-(4-propan-2-ylanilino)pyridin-3-yl]methyl]acetamide, i.e. SMILES c1(CN(CCCCN2C=CN=C2)C(=O)C)ccc(nc1)Nc1ccc(cc1)C(C)C with IC50=0.0468706 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.84 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Tilley-Jefferson, W., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.85 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4x: Crystal Structure of rat Autotaxin in complex with N'-(4-butylphenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide, i.e. SMILES S(=O)(=O)(N1CCN(CC1)CCNC(=O)C(=O)Nc1ccc(cc1)CCCC)c1ccc(cc1)C with IC50=0.0469096 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.8 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Canesso, R., Rudolph, M.G.
PDB entry 7g4y: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[4-propan-2-yloxy-7-(trifluoromethyl)quinoline-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)c1nc2c(c(c1)OC(C)C)ccc(c2)C(F)(F)F with IC50=0.0197138 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.88 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g4z: Crystal Structure of rat apo Autotaxin
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.55 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g50: Crystal Structure of rat Autotaxin in complex with 3-[[2-methylsulfanyl-5-(2,4,6-trichlorobenzoyl)phenyl]methyl]-1H-pyridazin-6-one, i.e. SMILES c1(c(ccc(c1)C(=O)c1c(cc(cc1Cl)Cl)Cl)SC)CC1=NNC(=O)C=C1 with IC50=1.03291 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.04 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Canesso, R., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.12 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Chen, S., Rudolph, M.G.
PDB entry 7g52: Crystal Structure of rat Autotaxin in complex with 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-1H-pyridazin-6-one, i.e. SMILES O(CC1=NNC(=O)C=C1)c1c(cc(c(c1)C)Cl)C(C)C with IC50=0.043937 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.71 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Neidhart, W., Rudolph, M.G.
PDB entry 7g53: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[4-(2-methoxyethoxy)quinoline-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)c1nc2c(c(c1)OCCOC)cccc2 with IC50=0.223388 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.73 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.38 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g55: Crystal Structure of rat Autotaxin in complex with [3-chloro-5-(trifluoromethoxy)phenyl]methyl rac-(3aR,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)OCc1cc(cc(c1)Cl)OC(F)(F)F with IC50=0.00942633 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.1 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g56: Crystal Structure of rat Autotaxin in complex with a dimer of [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate, i.e. SMILES O=C(NC1CCCCC1)OC[C@H]2C[C@@H]3CCN2C[C@@H]3C#CC#C[C@H]4CN5CC[C@H]4C[C@@H]5COC(=O)NC6CCCCC6 with IC50=4.47875 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.9 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g57: Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl rac-(3aR,6aS)-5-(1H-triazol-5-ylmethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate, i.e. SMILES [C@H]12CN(C[C@H]1C[C@@H](C2)C(=O)NCC1=CN=NN1)C(=O)OCc1cc(cc(c1)Cl)Cl with IC50=0.326297 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.28 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g58: Crystal Structure of rat Autotaxin in complex with 2-[(3,3-dimethyl-6-propan-2-yl-1,2-dihydroinden-5-yl)oxy]-1-[rac-(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]ethanone, i.e. SMILES N1(CC[C@@H]2[C@H](CC1)CN(C2)C(=O)c1cc2c(cc1)NN=N2)C(=O)COc1c(cc2c(c1)C(CC2)(C)C)C(C)C with IC50=0.00121852 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.91 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g59: Crystal Structure of rat Autotaxin in complex with [2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate, i.e. SMILES C1N(CC21CCN(CC2)C(=O)OCc1c(cc(cc1)OCC(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1)N=NN2 with IC50=0.211229 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.03 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g5a: Crystal Structure of rat Autotaxin in complex with 2-tert-butyl-6-(4-chlorophenyl)-4-methylsulfonylpyridine, i.e. SMILES c1(c2ccc(cc2)Cl)cc(cc(n1)C(C)(C)C)S(=O)(=O)C with IC50=2.51866 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.67 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g5b: Crystal Structure of rat Autotaxin in complex with N-[5-[2-(4-fluorophenyl)ethynyl]pyridin-2-yl]acetamide, i.e. SMILES C(#Cc1ccc(F)cc1)c1cnc(NC(=O)C)cc1 with IC50=1.56678 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.9 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Stadler, H., Rudolph, M.G.
PDB entry 7g5c: Crystal Structure of rat Autotaxin in complex with 1-[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone, i.e. SMILES C1N(C[C@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)COc1ccc(cc1)OC(F)(F)F with IC50=0.137048 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.86 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.81 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5e: Crystal Structure of rat Autotaxin in complex with rac-(4S,6R,7S,8S,11S,12S,15R,16R)-4,6-dihydroxy-12,16-dimethyl-15-[rac-(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid, i.e. SMILES [C@@]123[C@@]4(C1)[C@H]([C@]1([C@](CC4)([C@H](CC1)[C@@H](CC(=O)C(=C)C(C)C)C)C)C)CC[C@H]2[C@@H]([C@@H](C[C@@H]3O)O)C(=O)O with IC50=0.0603796 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.96 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Boehringer, M., Rudolph, M.G.
PDB entry 7g5f: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-[4-(cyclopropylmethoxy)naphthalene-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)OCC1CC1 with IC50=0.00985223 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.3 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5g: Crystal Structure of rat Autotaxin in complex with 1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide, i.e. SMILES N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2=NON=C2C)CC1)CC1CCCCC1 with IC50=0.0435744 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.96 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Canesso, R., Rudolph, M.G.
PDB entry 7g5h: Crystal Structure of rat Autotaxin in complex with 1-[(3aR,6aR)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one, i.e. SMILES N1(C[C@H]2[C@H](C1)CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)CCc1ccc(cc1)OC(F)(F)F with IC50=0.0098589 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.06 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.23 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5j: Crystal Structure of rat Autotaxin in complex with (7E)-7-[(4-bromophenyl)methylidene]-12H-isoquinolino[2,3-a]quinazolin-5-one, i.e. SMILES N12C(=NC(=O)c3c1cccc3)/C(=C/c1ccc(cc1)Br)/c1c(C2)cccc1 with IC50=0.173306 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.18 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Kumagai, Y., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.88 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Harris, W., Rudolph, M.G.
PDB entry 7g5l: Crystal Structure of rat Autotaxin in complex with rac-(3aR,8aS)-6-[rac-(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-N-(1H-triazol-5-ylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide, i.e. SMILES c1c(ccc(c1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1)CN(C2)C(=O)NCC1=CN=NN1)OC(F)(F)F with IC50=0.493964 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.51 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g5m: Crystal Structure of rat Autotaxin in complex with rac-(E)-1-[rac-(3aR,8aS)-2-(1,4,6,7-tetrahydrotriazolo[4,5-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)N=NN2 with IC50=0.0280543 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5n: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.67 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5o: Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl rac-(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.74 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.57 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Kuhne, H., Rudolph, M.G.
PDB entry 7g5q: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.64 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Kuhne, H., Rudolph, M.G.
PDB entry 7g5r: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.1 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5s: Crystal Structure of rat Autotaxin in complex with (4-cyano-2-ethoxyphenyl)methyl (3aS,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES N1(C[C@@H]2[C@@H](C1)CN(C2)C(=O)OCc1c(cc(cc1)C#N)OCC)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.122624 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.06 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5t: Crystal Structure of rat Autotaxin in complex with [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(1,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate, i.e. SMILES C1CN2C(=CC(=N2)C(=O)N2CCC3=C(C2)N=NN3)CCN1C(=O)OCc1cc(c(cc1)OC(F)(F)F)F with IC50=0.0113804 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.93 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g5u: Crystal Structure of rat Autotaxin in complex with [(3aS,6aS)-5-[4-(2,2,2-trifluoroethoxy)quinoline-2-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)c1nc2c(c(c1)OCC(F)(F)F)cccc2)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.0117937 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.06 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g5v: Crystal Structure of rat Autotaxin in complex with [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-[(1H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate, i.e. SMILES C1CN(CCC1(O)CNC(=O)c1cc2c(cc1)NN=N2)C(=O)OCc1cc(c(cc1)OC(F)(F)F)F with IC50=0.00632449 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.15 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g5w: Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl 4-[(1H-benzotriazole-5-carbonylamino)methyl]-4-hydroxypiperidine-1-carboxylate, i.e. SMILES C1CN(CCC1(O)CNC(=O)c1cc2c(cc1)NN=N2)C(=O)OCc1ccc(cc1)OC(F)(F)F with IC50=0.0117482 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.96 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g5x: Crystal Structure of rat Autotaxin in complex with 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N-(2-methoxyethyl)benzamide, i.e. SMILES O(CC1=NNC(=O)N1C)c1cc(c(cc1c1cc(ccc1)C(=O)NCCOC)Cl)C with IC50=0.0869125 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.91 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g5y: Crystal Structure of rat Autotaxin in complex with 3-[[4-chloro-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES c1c(c(cc(c1c1cccc(c1)C(=O)N1CCOCC1)OCC1=NNC(=O)N1C)C)Cl with IC50=0.130955 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.52 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g5z: Crystal Structure of rat Autotaxin in complex with N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-6-(5-methylpyrimidin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-amine, i.e. SMILES Clc1cc2c(cc1)C[C@@H](C2)Nc1ncc2CN(Cc2n1)c1ncc(cn1)C with IC50=0.0693825 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.44 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g60: Crystal Structure of rat Autotaxin in complex with (2S)-6-chloro-2-[(6-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile, i.e. SMILES N(c1nc2c(cn1)CN(S(=O)(=O)C)C2)[C@H]1Cc2c(C1)c(cc(c2)Cl)C#N with IC50=0.00218558 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.41 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g61: Crystal Structure of rat Autotaxin in complex with (2S)-6-chloro-2-[[6-(oxetan-3-ylsulfonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile, i.e. SMILES N#Cc1cc(Cl)cc2c1C[C@H](C2)Nc1nc2c(cn1)CN(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.83 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g62: Crystal Structure of rat Autotaxin in complex with 3-[[4-chloro-2-(2-methoxypyridin-3-yl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES C(C1=NNC(=O)N1C)Oc1cc(c(cc1c1c(nccc1)OC)Cl)C with IC50=0.253896 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.77 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g63: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.08 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g64: Crystal Structure of rat Autotaxin in complex with [(3aS,6aS)-5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-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(c(nc1)OCC(F)(F)F)C1CC1)C(=O)c1ccc2c(c1)N=NN2 with IC50=0.0111778 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g65: Crystal Structure of rat Autotaxin in complex with 4-pyrrolidin-1-yl-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.73 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Hada, K., Rudolph, M.G.
PDB entry 7g66: Crystal Structure of rat Autotaxin in complex with 2-[6-chloro-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]indol-1-yl]-N,N-dimethylacetamide, i.e. SMILES N1(C(=O)C2=CN(c3cc(ccc23)Cl)CC(=O)N(C)C)CCN(c2ncccc2C)CC1 with IC50=8.37688 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.9 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rogers-Evans, M., Rudolph, M.G.
PDB entry 7g67: Crystal Structure of rat Autotaxin in complex with 3-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-1,4-dihydropyrazol-5-one
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.97 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g68: Crystal Structure of rat Autotaxin in complex with 2-[6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-5-methylindol-1-yl]-N,N-dimethylacetamide, i.e. SMILES C1(=CN(c2c1cc(c(c2)Cl)C)CC(=O)N(C)C)C(=O)N1CC[C@@H](c2c(OC)cccc2)CC1 with IC50=1.09041 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.95 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Ratni, H., Rudolph, M.G.
PDB entry 7g69: Crystal Structure of rat Autotaxin in complex with N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine, i.e. SMILES C12=NN=CN1c1c(N=C2Nc2cc(cc(c2)OC)OC)cccc1 with IC50=2.67272 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.61 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g6a: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.63 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g6b: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.61 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Koyama, K., Rudolph, M.G.