|
267
|
812
|
7g53A |
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. |
|
269
|
812
|
7g4xA |
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 |
|
248
|
812
|
7g5lA |
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 wit |
|
259
|
812
|
7g5vA |
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 |
|
262
|
812
|
7g5sA |
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 |
|
264
|
812
|
7g5tA |
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 w |
|
262
|
812
|
7g4yA |
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) |
|
268
|
807
|
7g6fA |
Crystal structure of rat autotaxin in complex with (3r)-3-[[2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetyl]amino]-n-methyl-3-(4-nitrophenyl)propanamide, i.e. smiles c1c(ccc(c1)[c@@h](cc(=o)nc)nc(=o)cn1c=nc2ccc(cc2c1=o)n1ccn(cc1)c(=o)c)n(=o)=o with ic50=0.121117 microm |
|
273
|
811
|
7g69A |
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 |
|
280
|
811
|
7g6aA |
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=n\c3cc(cc(c3)c(f)(f)f)c(f)(f)f)c(=o)nn2 with ic50=2.9986 microm |
|
271
|
811
|
7g2yA |
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 ic |
|
246
|
810
|
7g4pA |
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 |
|
266
|
812
|
7g44A |
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 |
|
266
|
812
|
7g5dA |
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 |
|
244
|
812
|
7g54A |
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 |
|
274
|
810
|
7g61A |
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 |
|
269
|
811
|
7g6bA |
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 |
|
265
|
810
|
7g3vA |
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 |
|
271
|
812
|
7g5eA |
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]( |
|
280
|
811
|
7g2iA |
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 ic5 |
|
259
|
810
|
7g5hA |
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 micr |
|
266
|
814
|
7g4sA |
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 |
|
258
|
811
|
7g2nA |
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 mic |
|
272
|
812
|
7g5aA |
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 |
|
261
|
811
|
7g59A |
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 mic |
|
258
|
814
|
7g4dA |
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 |
|
251
|
810
|
7g4jA |
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 m |
|
272
|
812
|
7g4oA |
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 |
|
265
|
812
|
7g58A |
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(c |
|
259
|
811
|
7g5fA |
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 |
|
266
|
811
|
7g52A |
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 |
|
263
|
811
|
7g3xA |
Crystal structure of rat autotaxin in complex with (2s)-1-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]azetidine-2-carboxamide |
|
266
|
812
|
7g43A |
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 |
|
272
|
812
|
7g4zA |
Crystal structure of rat apo autotaxin |
|
261
|
810
|
7g5cA |
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 |
|
270
|
812
|
7g4cA |
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 ic |
|
271
|
810
|
7g3qA |
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 |
|
271
|
811
|
7g3iA |
Crystal structure of rat autotaxin in complex with (6-methylsulfonyl-1,6-diazaspiro[3.3]heptan-1-yl)-[2-[[3-propan-2-yl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone, i.e. smiles cc(c)c1cc(cc(c1)oc(f)(f)f)cnc1ncc(cn1)c(=o)n1ccc21cn(c2)s(=o)(=o)c with ic50=0.018213 microm |
|
266
|
812
|
7g40A |
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) |
|
257
|
810
|
7g4rA |
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 |
|
272
|
811
|
7g4lA |
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 |
|
245
|
812
|
7g57A |
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 |
|
260
|
810
|
7g2mA |
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) |
|
270
|
807
|
7g3kA |
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 |
|
265
|
811
|
7g4tA |
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 micr |
|
273
|
811
|
7g3hA |
Crystal structure of rat autotaxin in complex with [2-[[(2r)-5-chloro-2,3-dihydro-1h-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. smiles clc1ccc2c(c1)c[c@@h](c2)nc1ncc(cn1)c(=o)n1ccc21coc2 with ic50=0.0678127 microm |
|
268
|
811
|
7g3jA |
Crystal structure of rat autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)imidazol-2-yl]methoxy]benzonitrile, i.e. smiles clc1c(c#n)cc(c(c)(c)c)c(c1)occ1=nc=c(c(=o)n2c3(cc2)coc3)n1c with ic50=0.124297 microm |
|
261
|
811
|
7g2fA |
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 |
|
272
|
812
|
7g4nA |
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 m |
|
269
|
811
|
7g4vA |
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 |
