7FWO
 
 | | Crystal Structure of human FABP4 in complex with 2-cyclohexyl-6-hydroxy-1-benzofuran-3-one | | Descriptor: | (2S)-2-cyclohexyl-6-hydroxy-1-benzofuran-3(2H)-one, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Boehringer, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FX6
 | | Crystal Structure of human FABP4 in complex with N,N-diethyl-4-pyridin-4-yl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine, i.e. SMILES n1c(c(c(c2c1CCCCC2)c1ccncc1)C1=NN=NN1)N(CC)CC with IC50=0.0281951 microM | | Descriptor: | (3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FXE
 | | Crystal Structure of human FABP4 in complex with 2-(9-benzyl-6-methyl-1,2,3,4-tetrahydrocarbazol-1-yl)acetic acid, i.e. SMILES C12=C(c3c(N1Cc1ccccc1)ccc(c3)C)CCC[C@H]2CC(=O)O with IC50=3.60776 microM | | Descriptor: | Fatty acid-binding protein, adipocyte, SULFATE ION, ... | | Authors: | Ehler, A, Benz, J, Obst, U, ROCHE, N, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FXT
 | | Crystal Structure of human FABP4 in complex with N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide, i.e. SMILES c12=NSN=c2cccc1NS(=O)(=O)C1=C(SC(=C1)Cl)Cl with IC50=0.255 microM | | Descriptor: | FORMIC ACID, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Kumagai, Y, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FW5
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7FYW
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7FYZ
 | | Crystal Structure of human FABP4 in complex with 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-methoxyacetic acid, i.e. SMILES c1c(c(c(cc1)OCc1ccccc1Cl)OCc1c(cccc1)Cl)[C@@H](C(=O)O)OC with IC50=1.1 microM | | Descriptor: | (2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FZI
 | | Crystal Structure of human FABP4 in complex with 2-[[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES N(c1ccccc1C1=NC(=NO1)C1CC1)C(=O)C1=C(CCC1)C(=O)O with IC50=0.0623077 microM | | Descriptor: | 2-{[(2M)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FZW
 | | Crystal Structure of human FABP4 in complex with 2-[[5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1(=C(CCC1)C(=O)O)C(=O)Nc1cc(ccc1C1=NC(=NO1)C1CC1)Br with IC50=0.333165 microM | | Descriptor: | 2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid, BROMIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7G0W
 | | Crystal Structure of apo human FABP1i monoclinic form II, twinned with beta=90deg | | Descriptor: | BENZAMIDINE, CHLORIDE ION, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure of a human FABP1 complex
To be published
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7FZ6
 | | Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1ccccc1 with IC50=5.74145 microM | | Descriptor: | (1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FXW
 | | Crystal Structure of human FABP4 in complex with 5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid | | Descriptor: | (3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7G0M
 | | Crystal Structure of human FABP4 in complex with 2-tert-butylsulfanyl-6-phenyl-1H-1,3,5-triazine-4-thione, i.e. SMILES C1(=NC(=S)N=C(N1)SC(C)(C)C)c1ccccc1 with IC50=8.7 microM | | Descriptor: | 4-(tert-butylsulfanyl)-6-phenyl-1,3,5-triazine-2(5H)-thione, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Boehringer, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7G1W
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES C(=O)(Nc1cc(cc(c1)Cl)Cl)CC(CC(=O)O)(C)C with IC50=4.4 microM | | Descriptor: | 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
To be published
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7FWD
 | | Crystal Structure of human FABP4 in complex with 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid, i.e. SMILES N1(C(=CC=C1CCC(=O)O)c1ccc(cc1)F)c1ccc(C(=O)N)cc1 with IC50=0.263 microM | | Descriptor: | 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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7FZG
 | | Crystal Structure of apo mouse FABP4, C-centered orthorhombic form | | Descriptor: | CITRATE ANION, Fatty acid-binding protein, adipocyte | | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Crystal Structure of apo mouse FABP4
To be published
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7FVY
 | | Crystal Structure of human FABP4 in complex with 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid | | Descriptor: | 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
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2XU3
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CATHEPSIN L1, ... | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU4
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU5
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, CITRATE ANION, ... | | Authors: | Banner, D.W, Benz, J.M, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU1
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | Descriptor: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | | Authors: | Banner, D.W, Benz, J.M, Steinbacher, S, Haap, W. | | Deposit date: | 2010-10-14 | | Release date: | 2011-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
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5SGY
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12nc(cn1ccc(n2)NC(c3c(cnn3CC(C)C)Cl)=O)c4ccccc4, micromolar IC50=0.018785 | | Descriptor: | 4-chloro-1-(2-methylpropyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SI8
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cn(nc1C(=O)Nc3cc2nc(cn2cc3C#N)c4ccccc4)C)C(=O)N5CCOCC5, micromolar IC50=0.060125 | | Descriptor: | MAGNESIUM ION, N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SIP
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(n(nc1)C)C(=O)Nc3nc2nc(cn2cc3)c4ccccc4)C(N5CCC5)=O, micromolar IC50=0.0027158 | | Descriptor: | 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SI9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12nc(cn1ccc(n2)NC(c3c(cnn3C)C(NCCO)=O)=O)c4ccccc4, micromolar IC50=0.054287 | | Descriptor: | MAGNESIUM ION, N~4~-(2-hydroxyethyl)-1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Peters, J, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
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