Chlorine in PDB, part 504 (files: 20121-20160),
PDB 7g6p-7g7v
Experimental structures of coordination spheres of Chlorine (Cl) in bioorganic
molecules from X-Ray and NMR experiments. Coordination spheres were calculated with 5.0 Angstroms radius
around Chlorine atoms. PDB files: 20121-20160 (PDB 7g6p-7g7v).
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7g6p (Cl: 1) - 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
Other atoms:
Na (2);
Ca (1);
Zn (1);
-
7g6q (Cl: 1) - 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
Other atoms:
Na (2);
Ca (2);
Zn (1);
-
7g6s (Cl: 2) - 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
Other atoms:
Ca (1);
Na (1);
Zn (1);
K (1);
-
7g6t (Cl: 3) - 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
Other atoms:
Zn (1);
Ca (1);
Na (2);
-
7g6u (Cl: 2) - 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
Other atoms:
Zn (1);
Na (2);
Ca (2);
-
7g6v (Cl: 1) - 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
Other atoms:
Zn (1);
K (1);
Ca (2);
Na (1);
-
7g6w (Cl: 3) - 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
Other atoms:
Zn (1);
Na (2);
Ca (2);
-
7g6x (Cl: 2) - 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
Other atoms:
Ca (2);
Na (2);
Zn (1);
-
7g6y (Cl: 1) - 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
Other atoms:
F (2);
Na (1);
Ca (1);
K (1);
Zn (1);
-
7g6z (Cl: 2) - Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-7-[(4- Fluorophenyl)Methyl]-9-Methylpurin-8-One
Other atoms:
Zn (1);
K (1);
Ca (1);
Na (1);
F (1);
-
7g70 (Cl: 1) - 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 with IC50=0.0094279 Microm
Other atoms:
Ca (2);
Na (2);
Zn (1);
-
7g71 (Cl: 3) - 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
Other atoms:
Zn (1);
K (1);
Ca (2);
-
7g72 (Cl: 3) - 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
Other atoms:
Ca (2);
Na (2);
Zn (1);
-
7g73 (Cl: 2) - 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
Other atoms:
Na (1);
Ca (2);
K (1);
Zn (1);
-
7g74 (Cl: 1) - 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
Other atoms:
F (1);
Na (1);
Ca (2);
K (1);
Zn (1);
-
7g75 (Cl: 2) - 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
Other atoms:
Ca (1);
Na (1);
Zn (1);
K (1);
F (3);
-
7g76 (Cl: 2) - 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
Other atoms:
Zn (1);
K (1);
Ca (1);
Na (1);
-
7g77 (Cl: 2) - 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
Other atoms:
Ca (1);
Na (1);
Zn (1);
K (1);
-
7g78 (Cl: 2) - 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
Other atoms:
F (3);
Zn (1);
K (1);
Ca (1);
Na (1);
-
7g79 (Cl: 1) - 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 IC50=0.250768 Microm
Other atoms:
Zn (1);
K (1);
Ca (2);
Na (1);
-
7g7a (Cl: 4) - 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
Other atoms:
Zn (1);
Na (1);
Ca (3);
-
7g7b (Cl: 1) - 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 Microm
Other atoms:
F (3);
Ca (1);
Na (1);
Zn (1);
K (1);
-
7g7c (Cl: 2) - 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
Other atoms:
K (1);
Zn (1);
Na (1);
Ca (2);
F (1);
-
7g7d (Cl: 1) - 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=Cnc(=O)O1 with IC50=0.0580555 Microm
Other atoms:
Zn (1);
K (1);
Ca (1);
Na (2);
-
7g7e (Cl: 1) - 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 Microm
Other atoms:
F (3);
Ca (1);
Na (1);
Zn (1);
K (1);
-
7g7g (Cl: 2) - 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
Other atoms:
Ca (2);
Na (2);
Zn (1);
-
7g7h (Cl: 1) - 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
Other atoms:
F (3);
K (1);
Zn (1);
Na (1);
Ca (2);
-
7g7i (Cl: 1) - 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
Other atoms:
Na (2);
Ca (2);
Zn (1);
-
7g7j (Cl: 1) - 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(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm
Other atoms:
Ca (2);
Na (1);
Zn (1);
K (1);
F (4);
-
7g7k (Cl: 2) - 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
Other atoms:
Zn (1);
K (1);
Ca (2);
Na (1);
-
7g7l (Cl: 2) - 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
Other atoms:
Zn (1);
K (1);
Ca (2);
Na (1);
-
7g7m (Cl: 3) - 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
Other atoms:
Ca (1);
Na (2);
Zn (1);
-
7g7n (Cl: 1) - 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
Other atoms:
Br (2);
K (1);
Zn (1);
Na (1);
Ca (1);
-
7g7o (Cl: 1) - 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)C1CCC2C(C1)N(C(=O)N2)C with IC50=0.00527031 Microm
Other atoms:
Ca (2);
Na (1);
Zn (1);
K (1);
-
7g7p (Cl: 1) - Crystal Structure of Rat Autotaxin in Complex with 3-Bromo-5-[4- (Trifluoromethyl)Phenyl]Pyrazin-2-Amine
Other atoms:
K (1);
Zn (1);
Na (1);
Ca (1);
F (3);
Br (2);
-
7g7q (Cl: 1) - 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(C3CC3)Nc(OCC3CCOCC3)C2)CC2=C(CC1) C(=NO2)O with IC50=0.00552809 Microm
Other atoms:
Ca (2);
Na (1);
Zn (1);
K (1);
-
7g7r (Cl: 3) - 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
Other atoms:
Na (1);
Ca (1);
K (1);
Zn (1);
-
7g7s (Cl: 1) - 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
Other atoms:
F (6);
Zn (1);
K (1);
Ca (1);
Na (1);
-
7g7t (Cl: 1) - 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 with IC50=0.00465744 Microm
Other atoms:
Zn (1);
K (1);
Ca (2);
Na (1);
-
7g7v (Cl: 1) - 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
Other atoms:
F (4);
Zn (1);
Ca (2);
Na (2);
Page generated: Sat Feb 15 16:46:54 2025
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