Fluorine in PDB, part 187 (files: 7441-7480),
PDB 7g2p-7g64
Experimental structures of coordination spheres of Fluorine (F) in bioorganic
molecules from X-Ray and NMR experiments. Coordination spheres were calculated with 5.0 Angstroms radius
around Fluorine atoms. PDB files: 7441-7480 (PDB 7g2p-7g64).
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7g2p (F: 1) - 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 IC50=0.00217681 Microm
Other atoms:
Na (1);
Ca (2);
K (1);
Zn (1);
Cl (1);
-
7g2s (F: 3) - Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm
Other atoms:
Ca (2);
Na (1);
Zn (1);
K (1);
-
7g2v (F: 2) - 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=0.0130576 Microm
Other atoms:
K (1);
Zn (1);
Cl (2);
Na (1);
Ca (2);
-
7g2y (F: 3) - 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 IC50=0.00230987 Microm
Other atoms:
Zn (1);
Cl (1);
K (1);
Ca (2);
Na (1);
-
7g2z (F: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-Cyclopropyl-5-[3- Ethyl-2-Fluoro-6-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl) Methoxy]Phenoxy]Benzonitrile, I.E. Smiles N1(C(=O) Nn=C1COC1C(C(C(CC1)Cc)F)OC1CC(Cc(C1)C#N)C1CC1)C with IC50=0.132219 Microm
Other atoms:
Zn (1);
Cl (1);
Na (2);
Ca (1);
-
7g30 (F: 4) - 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=0.0105744 Microm
Other atoms:
Zn (1);
Cl (1);
K (1);
Ca (1);
Na (1);
-
7g31 (F: 2) - 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
Other atoms:
Zn (1);
Cl (1);
Ca (1);
Na (2);
Br (2);
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7g32 (F: 6) - 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=0.183618 Microm
Other atoms:
Cl (1);
Zn (1);
Na (2);
Ca (2);
-
7g3c (F: 1) - 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
Other atoms:
Ca (2);
Na (2);
Zn (1);
Cl (3);
-
7g3i (F: 3) - 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
Other atoms:
Ca (2);
Na (1);
Cl (1);
Zn (1);
K (1);
-
7g3z (F: 1) - 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
Other atoms:
Zn (1);
Cl (1);
Ca (2);
Na (1);
-
7g40 (F: 6) - 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
Other atoms:
Cl (1);
Zn (1);
Ca (2);
Na (1);
-
7g46 (F: 3) - 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
Other atoms:
Cl (1);
Zn (1);
Ca (1);
Na (2);
-
7g49 (F: 1) - 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
Other atoms:
Ca (1);
Na (2);
Cl (1);
Zn (1);
-
7g4b (F: 8) - 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
Other atoms:
K (1);
Zn (1);
Cl (1);
Na (1);
Ca (2);
-
7g4d (F: 3) - 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
Other atoms:
Ca (1);
Cl (4);
Zn (1);
-
7g4f (F: 3) - 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
Other atoms:
Zn (2);
Ca (2);
-
7g4h (F: 6) - 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
Other atoms:
Ca (2);
Na (1);
Cl (1);
Zn (1);
K (1);
-
7g4l (F: 3) - 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
Other atoms:
Ca (1);
Na (1);
Zn (1);
Cl (1);
-
7g4n (F: 3) - 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
Other atoms:
Zn (1);
Cl (1);
Na (2);
Ca (1);
-
7g4p (F: 3) - 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
Other atoms:
Ca (2);
Zn (1);
Cl (2);
-
7g4u (F: 3) - 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
Other atoms:
Zn (1);
Ca (1);
Na (1);
-
7g4y (F: 3) - 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
Other atoms:
Ca (2);
Na (1);
Cl (1);
Zn (1);
K (1);
-
7g54 (F: 1) - 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
Other atoms:
Cl (2);
Zn (2);
Ca (1);
-
7g55 (F: 3) - 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
Other atoms:
Zn (1);
Cl (1);
Ca (1);
Na (1);
-
7g59 (F: 16) - 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
Other atoms:
Na (2);
Ca (2);
Zn (1);
Cl (1);
-
7g5b (F: 1) - 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
Other atoms:
Zn (1);
Na (2);
Ca (1);
-
7g5c (F: 6) - 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
Other atoms:
Zn (1);
Cl (1);
K (1);
Ca (1);
Na (1);
-
7g5h (F: 3) - 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
Other atoms:
Ca (1);
Zn (2);
-
7g5i (F: 3) - 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
Other atoms:
Zn (2);
Ca (1);
-
7g5l (F: 9) - 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
Other atoms:
Zn (2);
Ca (1);
-
7g5m (F: 3) - 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
Other atoms:
Ca (1);
Zn (2);
-
7g5p (F: 3) - 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
Other atoms:
Cl (1);
Zn (1);
Na (2);
Ca (1);
-
7g5q (F: 3) - 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
Other atoms:
Zn (1);
Ca (2);
Na (2);
-
7g5r (F: 3) - 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
Other atoms:
Ca (2);
Na (2);
Cl (1);
Zn (1);
-
7g5t (F: 4) - 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
Other atoms:
Zn (1);
Cl (1);
Na (3);
Ca (2);
-
7g5u (F: 3) - 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
Other atoms:
Na (1);
Ca (2);
K (1);
Zn (1);
Cl (1);
-
7g5v (F: 4) - 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
Other atoms:
Cl (1);
Zn (1);
K (1);
Ca (2);
Na (1);
-
7g5w (F: 3) - 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
Other atoms:
Na (1);
Ca (1);
K (1);
Zn (1);
Cl (1);
-
7g64 (F: 3) - 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
Other atoms:
Na (1);
Ca (2);
K (1);
Zn (1);
Page generated: Sat Feb 15 17:03:02 2025
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