|
257
|
810
|
7g50A |
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 |
|
264
|
810
|
7g3lA |
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 |
|
263
|
812
|
7g4mA |
Crystal structure of rat autotaxin in complex with n-benzyl-2-(4-methyl-5-oxo-1h-1,2,4-triazol-3-yl)-n-phenylacetamide |
|
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 |
|
242
|
812
|
7g4aA |
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 |
|
274
|
811
|
7g3cA |
Crystal structure of rat autotaxin in complex with 2-(3,4-dichlorophenyl)-1-[8-[(4-fluorophenyl)methyl]-3,4-dihydro-1h-isoquinolin-2-yl]ethanone, i.e. smiles fc1ccc(cc1)cc1c2cn(c(=o)cc3ccc(cl)c(cl)c3)ccc2ccc1 with ic50=0.769073 microm |
|
270
|
809
|
7g3gA |
Crystal structure of rat autotaxin in complex with 5-tert-butyl-2-methyl-4-[(2-oxo-1h-pyridin-3-yl)methoxy]benzonitrile, i.e. smiles n#cc1cc(c(c)(c)c)c(occ2=cc=cnc2=o)cc1c with ic50=0.0896883 microm |
|
267
|
811
|
7g4gA |
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 |
|
242
|
814
|
7g4iA |
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 |
|
262
|
811
|
7g4fA |
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=0.0011 |
|
274
|
811
|
7g3yA |
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 |
|
263
|
810
|
7g4eA |
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 |
|
253
|
812
|
7g41A |
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 |
|
276
|
811
|
7g38A |
Crystal structure of rat autotaxin in complex with 3-[3-[[(4-bromophenyl)methylamino]methyl]indol-1-yl]-n-methylpropanamide |
|
273
|
812
|
7g35A |
Crystal structure of rat autotaxin in complex with 3-(2,4-dichlorophenyl)-n-[(4s)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1h-2-benzazepin-4-yl]propanamide, i.e. smiles c1cccc2c1c[c@@h](c(=o)n(c2)cc(=o)nc)nc(=o)ccc1c(cc(cc1)cl)cl with ic50=1.93883 microm |
|
267
|
811
|
7g3eA |
Crystal structure of rat autotaxin in complex with 5-tert-butyl-2-methyl-4-[[3-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-1h-pyrazol-5-yl]methoxy]benzonitrile, i.e. smiles cc1cc(c(cc1c#n)c(c)(c)c)occ1=cc(=nn1)c(=o)n1cc[c@]2(ccoc2)c1 with ic50=0.00824801 microm |
|
268
|
811
|
7g2tA |
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 |
|
266
|
812
|
7g3zA |
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 |
|
262
|
812
|
7g36A |
Crystal structure of rat autotaxin in complex with 1h-benzotriazol-5-yl-[rac-(1r,2s,6r,7s)-9-[5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-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)c1nc(c(cc1)c1cc1)occ |
|
266
|
812
|
7g32A |
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=0.18 |
|
272
|
809
|
7g3fA |
Crystal structure of rat autotaxin in complex with 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-3-methylimidazole-4-carbonitrile, i.e. smiles c1c(c(cc(c1c(c)(c)c)occ1=nc=c(n1c)c#n)cl)c#n with ic50=0.0496453 microm |
|
274
|
813
|
7g3tA |
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 |
|
277
|
809
|
7g2wA |
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 |
|
271
|
811
|
7g3dA |
Crystal structure of rat autotaxin in complex with 4-tert-butyl-2-chloro-5-(1h-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile, i.e. smiles cc(c)(c)c1cc(cl)c(c#n)cc1occ1=nnc2ncccc12 with ic50=0.0201187 microm |
|
272
|
813
|
7g31A |
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 |
|
272
|
808
|
7g3pA |
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 |
|
272
|
811
|
7g2vA |
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=0.0130 |
|
270
|
810
|
7g3sA |
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 |
|
269
|
811
|
7g3mA |
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 |
|
264
|
810
|
7g3uA |
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 |
|
263
|
811
|
7g3rA |
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 |
|
271
|
811
|
7g2xA |
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. |
|
271
|
811
|
7g2uA |
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 i |
|
265
|
812
|
7g37A |
Crystal structure of rat autotaxin in complex with 1h-benzotriazol-5-yl-[rac-(1r,2s,6r,7s)-9-[5-chloro-4-(cyclopropylmethoxy)pyridine-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(c(cn1)cl)occ1cc1 wit |
|
263
|
810
|
7g39A |
Crystal structure of rat autotaxin in complex with 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-1h-indazole, i.e. smiles c(c1=nnc2c1cccc2)oc1cc(c(cc1c(c)c)cl)c with ic50=0.065046 microm |
|
269
|
811
|
7g2lA |
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 |
|
270
|
812
|
7g3aA |
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 |
|
269
|
811
|
7g33A |
Crystal structure of rat autotaxin in complex with (3,5-dichlorophenyl)methyl 7-(3h-benzotriazole-5-carbonylamino)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate, i.e. smiles c12(c[c@@h](co1)nc(=o)c1cc3c(cc1)n=nn3)cn(c2)c(=o)occ1cc(cc(c1)cl)cl with ic50=0.00754101 microm |
|
277
|
812
|
7g3bA |
Crystal structure of rat autotaxin in complex with 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-4-methyl-1h-1,2,4-triazol-5-one, i.e. smiles o(c1ccc(cc1c(c)(c)c)s(=o)(=o)c)cc1=nnc(=o)n1c with ic50=3.84238 microm |
|
268
|
811
|
7g2qA |
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=0.00248 |
|
265
|
811
|
7g2rA |
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 |
|
267
|
812
|
7g34A |
Crystal structure of rat autotaxin in complex with 3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione, i.e. smiles n1(c(=o)n[c@](c1=o)(c1ccc(cc1)c)c)cc1ccc(cl)cc1 with ic50=0.956439 microm |
|
271
|
810
|
7g30A |
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=0.010574 |
|
272
|
811
|
7g2eA |
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 |
|
267
|
811
|
7g2jA |
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 |
|
261
|
811
|
7g2oA |
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( |
|
262
|
811
|
7g2pA |
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 ic5 |
|
259
|
811
|
7g2hA |
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 |
|
264
|
811
|
7g2gA |
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 |
