|
258
|
811
|
7g6tA |
Crystal structure of rat autotaxin in complex with 2,4-dichloro-n-phenyl-5-piperidin-1-ylsulfonylbenzamide, i.e. smiles s(=o)(=o)(c1cc(c(=o)nc2ccccc2)c(cc1cl)cl)n1ccccc1 with ic50=3.54684 microm |
|
270
|
811
|
7g7vA |
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]benzenesulfonamide, i.e. smiles c(=o)(n1ccn(cc1)c1c(cc(cc1)s(=o)(=o)n)f)ccc1ccc(cc1cn1n=nc(=n1)c)c(f)(f)f with ic50=0.0757584 microm |
|
275
|
811
|
7g7xA |
Crystal structure of rat autotaxin in complex with n-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-n-[2-(4-sulfamoylphenoxy)ethyl]propanamide, i.e. smiles cc1=nn(n=n1)cc1cc(c(f)(f)f)ccc1ccc(=o)n(ccoc1ccc(cc1)s(=o)(=o)n)c with ic50=0.259045 microm |
|
263
|
811
|
7g6sA |
Crystal structure of rat autotaxin in complex with 6-chloro-3-[5-cyclopropyl-6-(oxan-4-yloxy)pyridin-3-yl]-1h-pyrazolo[3,4-b]pyridine, i.e. smiles n1=c(c2c(n1)nc(cc2)cl)c1cc(c(nc1)oc1ccocc1)c1cc1 with ic50=1.82666 microm |
|
259
|
811
|
7g6oA |
Crystal structure of rat autotaxin in complex with 6-[(3ar,6ar)-5-[5-cyclopropyl-6-(oxan-4-yloxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide, i.e. smiles n1(c[c@@h]2[c@@h](c1)cn(c2)c(=o)c1cc(c(nc1)oc1ccocc1)c1cc1)c(=o)c1ncc(cc1)s(=o)(=o)n with |
|
269
|
811
|
7g6lA |
Crystal structure of rat autotaxin in complex with 2-[6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-n-[(3,4-dichlorophenyl)methyl]acetamide, i.e. smiles c1(ccc(c(c1)cl)cl)cnc(=o)cn1c(=o)c2cc(ccc2n=c1)n1ccn(cc1)c(=o)c1cccc1 with ic50=0.00120236 microm |
|
270
|
811
|
7g7yA |
Crystal structure of rat autotaxin in complex with 4-[[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide, i.e. smiles cc1=nn(n=n1)cc1cc(c(f)(f)f)ccc1ccc(=o)n1cc[c@@h](cc1)cc1ccc(cc1)s(=o)(=o)n with ic50=0.0117234 microm |
|
259
|
810
|
7g55A |
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= |
|
270
|
811
|
7g7wA |
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 |
|
271
|
808
|
7g73A |
Crystal structure of rat autotaxin in complex with 6-(4-acetylpiperazin-1-yl)-3-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]quinazolin-4-one, i.e. smiles c1(ccc2c(c1)c(=o)n(c=n2)cc1=cn(n=n1)cc1ccc(c(c1)cl)cl)n1ccn(cc1)c(=o)c with ic50=0.0309414 microm |
|
263
|
811
|
7g7qA |
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 |
|
268
|
811
|
7g6zA |
Crystal structure of rat autotaxin in complex with 2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one |
|
276
|
811
|
7g6yA |
Crystal structure of rat autotaxin in complex with 1-[4-[[7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxopurin-2-yl]amino]benzoyl]piperidine-4-sulfonamide, i.e. smiles c1nc(nc2c1n(c(=o)n2c)cc1ccc(c(c1)f)f)nc1ccc(cc1)c(=o)n1ccc(cc1)s(=o)(=o)n with ic50=0.00233021 microm |
|
258
|
811
|
7g6vA |
Crystal structure of rat autotaxin in complex with n-methyl-4-(5-methyl-6-propoxypyridin-3-yl)-3-nitrobenzamide, i.e. smiles c1(c2ccc(cc2n(=o)=o)c(=o)nc)cc(c(nc1)occc)c with ic50=2.80537 microm |
|
248
|
811
|
7g5gA |
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 |
|
262
|
811
|
7g72A |
Crystal structure of rat autotaxin in complex with 2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1h-quinazolin-3-yl]-n-[(3,4-dichlorophenyl)methyl]acetamide |
|
260
|
811
|
7g64A |
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=nn |
|
272
|
811
|
7g6xA |
Crystal structure of rat autotaxin in complex with n-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3-yl]acetamide, i.e. smiles ns(=o)(=o)cccc(=o)n1ccn(c2ccc3c(c2)c(=o)n(c=n3)cc(=o)ncc2ccc(c(c2)cl)cl)cc1 with ic50=0.00464057 microm |
|
256
|
812
|
7g4bA |
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 |
|
263
|
811
|
7g7fA |
Crystal structure of rat autotaxin in complex with 1h-benzotriazol-5-yl-[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]methanone, i.e. smiles c1c[c@@h]2[c@h](ccn1c(=o)c1cc(nc(c1)occ1ccocc1)c1cc1)cn(c2)c(=o)c1ccc2c(c1)n=nn |
|
266
|
811
|
7g7hA |
Crystal structure of rat autotaxin in complex with (e)-n-methyl-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-n-(2-phenoxyethyl)prop-2-enamide, i.e. smiles cc1=nn(n=n1)cc1cc(c(f)(f)f)ccc1/c=c/c(=o)n(ccoc1ccccc1)c with ic50=0.00849012 microm |
|
259
|
812
|
7g42A |
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 |
|
267
|
811
|
7g6rA |
Crystal structure of rat autotaxin in complex with 4-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-n-methyl-3-nitrobenzamide, i.e. smiles c1(=cn(c2c1cccn2)cc1ccccc1)c1ccc(cc1n(=o)=o)c(=o)nc with ic50=0.0467384 microm |
|
256
|
808
|
7g63A |
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 |
|
263
|
811
|
7g6nA |
Crystal structure of rat autotaxin in complex with 3-[5-cyclopropyl-6-(oxan-4-yloxy)pyridin-3-yl]-4-methyl-1h-1,2,4-triazol-5-one |
|
256
|
811
|
7g6pA |
Crystal structure of rat autotaxin in complex with n-[5-cyano-2-[(4-methyl-5-oxo-1h-1,2,4-triazol-3-yl)methoxy]phenyl]-2,2-dimethylpropanamide, i.e. smiles c1(ccc(c(c1)nc(=o)c(c)(c)c)occ1=nnc(=o)n1c)c#n with ic50=5.60007 microm |
|
253
|
812
|
7g5rA |
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) |
|
262
|
811
|
7g6mA |
Crystal structure of rat autotaxin in complex with [(3as,6as)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-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(nc(c1)occ1ccocc1)c1cc1)c(=o)c1ccc2c(c1)n=nn2 wit |
|
273
|
811
|
7g2kA |
Crystal structure of rat autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-[(4-methyl-5-oxo-1h-1,2,4-triazol-3-yl)methoxy]benzonitrile, i.e. smiles c1c(ccc(c1c1cc(c(cl)cc1occ1=nnc(=o)n1c)c#n)f)oc1cc1 with ic50=0.0091413 microm |
|
277
|
810
|
7g60A |
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 |
|
268
|
811
|
7g62A |
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 |
|
272
|
811
|
7g7zA |
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]sulfanylbenzoic acid |
|
271
|
812
|
7g5pA |
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= |
|
262
|
811
|
7g7tA |
Crystal structure of rat autotaxin in complex with 6-[(3ar,6ar)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyridine-3-sulfonamide, i.e. smiles c1(ncc(cc1)s(=o)(=o)n)c(=o)n1c[c@@h]2[c@@h](c1)cn(c2)c(=o)c1cc(nc(c1)occ1ccocc1)c1cc1 |
|
268
|
811
|
7g7eA |
Crystal structure of rat autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3ar,6ar)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1h-pyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. smiles ns(=o)(=o)c1ccc(cc1)c(=o)n1c[c@@h]2cn(c(=o)occ3ccc(oc(f)(f)f)cc3)c[c@]2(c1)c with ic50=0.0156721 mi |
|
268
|
811
|
7g7lA |
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 |
|
256
|
811
|
7g7pA |
Crystal structure of rat autotaxin in complex with 3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine |
|
274
|
812
|
7g5qA |
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 |
|
265
|
812
|
7g78A |
Crystal structure of rat autotaxin in complex with 2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3-yl]-n-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-n-methylacetamide, i.e. smiles c1(ccc2c(c1)c(=o)n(c=n2)cc(=o)n(c)cc1cc(c(cc1)cl)oc(f)(f)f)c1ccn(cc1)c(=o)c with ic50=0.0156427 microm |
|
258
|
811
|
7g6kA |
Crystal structure of rat autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3as,6as)-2-(2-oxo-1h-[1,3]oxazolo[5,4-b]pyridine-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)occ1ccc(cc1)oc(f)(f)f)c(=o)c1ccc2c(n1)oc(=o)n2 wit |
|
268
|
811
|
7g7bA |
Crystal structure of rat autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3as,6as)-3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1h-pyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. smiles ns(=o)(=o)c1ccc(cc1)c(=o)n1c[c@]2(cn(c(=o)occ3ccc(oc(f)(f)f)cc3)c[c@@h]2c1)c with ic50=0.0121906 mi |
|
267
|
811
|
7g6gA |
Crystal structure of rat autotaxin in complex with 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridine |
|
271
|
812
|
7g5nA |
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 mic |
|
263
|
811
|
7g6iA |
Crystal structure of rat autotaxin in complex with 4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine, i.e. smiles c1c(ncnc1)coc1cc(c(cc1c(c)(c)c)cl)c with ic50=0.478806 microm |
|
269
|
814
|
7g4kA |
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 |
|
268
|
808
|
7g74A |
Crystal structure of rat autotaxin in complex with 4-[[4-[[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]methyl]triazol-1-yl]methyl]-2-fluorobenzonitrile |
|
269
|
811
|
7g6jA |
Crystal structure of rat autotaxin in complex with 2-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyridine, i.e. smiles c1c(nccc1)coc1cc(c(cc1c(c)(c)c)cl)c with ic50=1.98688 microm |
|
270
|
811
|
7g7sA |
Crystal structure of rat autotaxin in complex with 4-methyl-3-[[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy]methyl]-1h-1,2,4-triazol-5-one, i.e. smiles c(c1cc(c(f)(f)f)ccc1occ1=nnc(=o)n1c)n1n=c(n=n1)c with ic50=2.52664 microm |
|
258
|
811
|
7g7oA |
Crystal structure of rat autotaxin in complex with 3-methyl-5-[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]azepine-2-carbonyl]-1h-benzimidazol-2-one, i.e. smiles c1c[c@@h]2[c@h](ccn1c(=o)c1cc(nc(c1)occ1ccocc1)c1cc1)cn(c2)c(=o)c1ccc |
|
262
|
811
|
7g6qA |
Crystal structure of rat autotaxin in complex with 4-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3-nitro-n-phenylbenzamide, i.e. smiles c1cnc2c(c1)c(=cn2cc1ccccc1)c1ccc(cc1n(=o)=o)c(=o)nc1ccccc1 with ic50=0.0309996 microm |
