|
254
|
811
|
7g7uA |
Crystal structure of rat autotaxin in complex with 4-[(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]-3-fluorobenzenesulfonamide, i.e. smiles c1(ccc(cc1f)s(=o)(=o)n)c(=o)n1c[c@@h]2[c@@h](c1)cn(c2)c(=o)c1cc(nc(c1)occ1ccocc1) |
|
265
|
812
|
7g5kA |
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 |
|
266
|
811
|
7g7mA |
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 |
|
267
|
808
|
7g76A |
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 |
|
261
|
812
|
7g4hA |
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 |
|
261
|
811
|
7g7nA |
Crystal structure of rat autotaxin in complex with ethyl 5-(3-bromophenyl)-1h-pyrazole-3-carboxylate, i.e. smiles c1(=nnc(=c1)c1cc(br)ccc1)c(=o)occ with ic50=9.48157 microm |
|
260
|
812
|
7g5oA |
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 |
|
261
|
809
|
7g5mA |
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(c |
|
258
|
811
|
7g7rA |
Crystal structure of rat autotaxin in complex with 3-[(z)-1-butan-2-yloxy-2-(2,4-dichlorophenyl)ethenyl]pyridine, i.e. smiles c(=c\c1c(cc(cc1)cl)cl)(/c1cccnc1)\o[c@@h](cc)c with ic50=0.375554 microm |
|
266
|
811
|
7g6hA |
Crystal structure of rat autotaxin in complex with 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1h-pyrazole, i.e. smiles o(c1cc(c(cc1c(c)(c)c)cl)c)cc1=nnc=c1 with ic50=0.0632907 microm |
|
266
|
811
|
7g7jA |
Crystal structure of rat autotaxin in complex with 4-[(3ar,6ar)-2-[(e)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-fluorobenzenesulfonamide, i.e. smiles [c@@h]12cn(c(=o)c3c(cc(cc3)s(=o)(=o)n)f)c[c@h]1cn(c2)c( |
|
268
|
811
|
7g7kA |
Crystal structure of rat autotaxin in complex with n-[(3-chloro-4-cyanophenyl)methyl]-n-methyl-2-[6-[1-(oxetane-2-carbonyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]acetamide, i.e. smiles c1(ccc2c(c1)c(=o)n(c=n2)cc(=o)n(cc1cc(c(cc1)c#n)cl)c)[c@h]1ccn(cc1)c(=o)[c@h]1occ1 with ic50=0.0239157 microm |
|
265
|
811
|
7g7iA |
Crystal structure of rat autotaxin in complex with n-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-(2-methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-n-methylacetamide, i.e. smiles c1(ccc2c(c1)c(=o)n(c=n2)cc(=o)n(cc1cc(c(cc1)c#n)cl)c)c1ccn(cc1)c(=o)coc with ic50=0.0120222 microm |
|
265
|
807
|
7g7cA |
Crystal structure of rat autotaxin in complex with 4-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1h-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one, i.e. smiles c1(cc(c2cc(cl)c(c)cc2occ2=nnc(=o)n2c)c(f)cc1)c(=o)n1ccn(c(=o)c1)c with ic50=0.0470407 microm |
|
276
|
811
|
7g7gA |
Crystal structure of rat autotaxin in complex with 2-[7-(1-acetylpiperidin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-n-[(3,4-dichlorophenyl)methyl]-n-methylacetamide, i.e. smiles c1(ccc(c(c1)cl)cl)cn(c(=o)cc1=cn=c2c=cc(=cn2c1=o)c1ccn(cc1)c(=o)c)c with ic50=0.798931 microm |
|
266
|
811
|
7g67A |
Crystal structure of rat autotaxin in complex with 3-(1-acetylpiperidin-4-yl)-4-[(e)-(4-chlorophenyl)diazenyl]-1,4-dihydropyrazol-5-one |
|
270
|
811
|
7g5xA |
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 |
|
267
|
811
|
7g71A |
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 |
|
256
|
808
|
7g5jA |
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 |
|
261
|
809
|
7g5iA |
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(c |
|
265
|
808
|
7g7dA |
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=cn |
|
263
|
811
|
7g70A |
Crystal structure of rat autotaxin in complex with [(3as,6as)-5-[2-(dimethylamino)-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 c1(ccc2c(c1)n=nn2)c(=o)n1c[c@@h]2[c@@h](c1)cn(c2)c(=o)c1cc(nc(c1)occ1ccocc1)n(c)c |
|
264
|
808
|
7g77A |
Crystal structure of rat autotaxin in complex with 2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3-yl]-n-[(3-chloro-4-cyanophenyl)methyl]-n-methylacetamide, i.e. smiles c1(ccc2c(c1)c(=o)n(c=n2)cc(=o)n(cc1cc(c(cc1)c#n)cl)c)c1ccn(cc1)c(=o)c with ic50=0.0234152 microm |
|
246
|
814
|
7g49A |
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 |
|
260
|
812
|
7g5uA |
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= |
|
264
|
812
|
7g5bA |
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 |
|
271
|
811
|
7g6eA |
Crystal structure of rat autotaxin in complex with 4-[(7-benzyl-9-methyl-8-oxopurin-2-yl)amino]-n-(1-methylpiperidin-4-yl)benzamide, i.e. smiles n1(c2c(n(c1=o)cc1ccccc1)cnc(n2)nc1ccc(c(=o)nc2ccn(cc2)c)cc1)c with ic50=0.0611585 microm |
|
266
|
811
|
7g79A |
Crystal structure of rat autotaxin in complex with 1-[(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]-3-(1h-triazol-5-yl)propan-1-one, i.e. smiles n1(c(=o)c2cc(nc(c2)c2cc2)occ2ccocc2)c[c@h]2[c@h](c1)cn(c2)c(=o)ccc1=cn=nn1 with ic5 |
|
269
|
808
|
7g3nA |
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 |
|
273
|
811
|
7g6uA |
Crystal structure of rat autotaxin in complex with n-cyclopentyl-4-[3-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide, i.e. smiles c1(ccc(c(c1)cl)cl)cnc(=o)cn1c(=o)c2cc(ccc2n=c1)n1ccn(cc1)c(=o)nc1cccc1 with ic50=0.0215151 microm |
|
272
|
811
|
7g75A |
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]-4-(trifluoromethoxy)benzamide, i.e. smiles c1c(c(cc(c1)c(=o)n)c1cc(c(cc1occ1=nnc(=o)n1c)c)cl)oc(f)(f)f with ic50=0.187764 microm |
|
262
|
810
|
7g56A |
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 |
|
260
|
814
|
7g7aA |
Crystal structure of rat autotaxin in complex with 2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5-one, i.e. smiles o=c1n2c=c(c3ccc(cl)cc3)n=c2n(c(=c1)c)ccccc with ic50=0.0671599 microm |
|
270
|
811
|
7g6wA |
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 |
|
258
|
812
|
7g4wA |
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 |
|
270
|
811
|
7g3wA |
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 |
|
263
|
812
|
7g48A |
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 |
|
270
|
811
|
7g68A |
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 |
|
276
|
811
|
7g5yA |
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 |
|
261
|
812
|
7g47A |
Crystal structure of rat autotaxin in complex with 3-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-1h-1,2,4-triazol-5-one |
|
276
|
811
|
7g5zA |
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 |
|
268
|
810
|
7g65A |
Crystal structure of rat autotaxin in complex with 4-pyrrolidin-1-yl-3-[(e)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide |
|
269
|
812
|
7g5wA |
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 |
|
260
|
812
|
7g6cA |
Crystal structure of rat autotaxin in complex with 2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile, i.e. smiles c1c(c(cc(c1c(c)(c)c)occ1=nc(=c(o1)n1cccc1)c#n)c)c#n with ic50=0.0607829 microm |
|
262
|
810
|
7g4uA |
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 |
|
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. |
|
262
|
812
|
7g46A |
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) |
|
267
|
811
|
7g66A |
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 |
|
269
|
812
|
7g45A |
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 |
|
273
|
811
|
7g6dA |
Crystal structure of rat autotaxin in complex with 10-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxamide, i.e. smiles n1(c2c(cccc2)c2=c1cn(ccc2)c(=o)n)cc1cccc(c1)oc(f)(f)f with ic50=0.35326 microm |
