LiteFold/PDB huggingface dataset:
PDB entry 7g07: Crystal Structure of human FABP4 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(COCC1)C(=O)O with IC50=0.0174352 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.61 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
PDB entry 7g08: Crystal Structure of human FABP4 in complex with 2-(3-chloro-2-methylanilino)benzoic acid, i.e. SMILES c1(c(cccc1)C(=O)O)Nc1c(c(ccc1)Cl)C with IC50=0.482076 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 0.99 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Boehringer, M., Rudolph, M.G.
PDB entry 7g09: Crystal Structure of human FABP4 in complex with 8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione, i.e. SMILES [C@@]12(C(=O)NC(=O)S1)CO[C@@H](OC2)c1cc(ccc1)Br with IC50=2.3 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.05 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Kumagai, Y., Rudolph, M.G.
PDB entry 7g0a: Crystal Structure of human FABP4 in complex with 5-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)-3H-1,3,4-oxadiazol-2-one, i.e. SMILES c1(ccc2c(c1)c(c(c(n2)N1CCCCC1)C1=NNC(=O)O1)c1ccccc1)Cl with IC50=0.070 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Kuhne, H., Rudolph, M.G.
PDB entry 7g0b: Crystal Structure of human FABP5 in complex with 7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid, i.e. SMILES [C@@H]1([C@@H](CCN(c2c1cc(cc2)Br)C)C(=O)O)c1ccccc1 with IC50=2.3 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.47 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Ceccarelli-Simona, M., Rudolph, M.G.
PDB entry 7g0c: Crystal Structure of human FABP4 binding site mutated to that of FABP5 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
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.14 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Obst-Sander, U., Rudolph, M.G.
PDB entry 7g0e: Crystal Structure of human FABP5 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1CCC2=C(C1)C(=C(S2)NC(=O)C1=C(C(=O)O)CCC1)C(=O)OCC with IC50=1.1 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.11 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Ceccarelli-Simona, M., Rudolph, M.G.
PDB entry 7g0f: Crystal Structure of human FABP4 in complex with 6-[(3-methoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid, i.e. SMILES C1(=C(NC(=O)[C@H]2[C@@H](C(=O)O)CC=CC2)SC=C1C1=CC=CS1)C(=O)OC with IC50=1.1 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Brunner, M., Rudolph, M.G.
PDB entry 7g0g: Crystal Structure of human FABP4 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES c1(C(=O)CC(CC(=O)O)(C)C)cc(c(cc1)C)Br with IC50=5.1 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Mohr, P., Rudolph, M.G.
PDB entry 7g0h: Crystal Structure of human FABP4 in complex with (2R,3R)-2-(phenoxymethyl)-1-phenyl-pyrrolidine-3-carboxylic acid, i.e. SMILES C1C[C@H]([C@@H](N1c1ccccc1)COc1ccccc1)C(=O)O with IC50=0.168 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.46 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g0i: Crystal Structure of human FABP4 in complex with 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)Oc1ccccc1 with IC50=0.110217 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.07 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
PDB entry 7g0j: Crystal Structure of human FABP4 in complex with 2-[3-(4-chloro-2-phenoxyphenyl)phenyl]acetic acid, i.e. SMILES c1c(cc(cc1)c1c(cc(cc1)Cl)Oc1ccccc1)CC(=O)O with IC50=0.095 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.08 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Obst-Sander, U., Rudolph, M.G.
PDB entry 7g0k: Crystal Structure of human FABP4 in complex with (2R)-1-[(3,5-dichloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid, i.e. SMILES c1(cc(cc(c1c1ccccc1)Cl)Cl)NC(=O)N1CCC[C@@H]1C(=O)O with IC50=18 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.13 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Obst-Sander, U., Rudolph, M.G.
PDB entry 7g0l: Crystal Structure of human FABP4 in complex with 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.18 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Sweeney, Z., Rudolph, M.G.
PDB entry 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
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.05 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Boehringer, M., Rudolph, M.G.
PDB entry 7g0n: Crystal Structure of delipidated apo human FABP4
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g0o: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES C1(=C(CCCC1)C(=O)NC1=C(C(=C(C)S1)C)C1=NC(=NO1)C1CC1)C(=O)O with IC50=0.0950978 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.32 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
PDB entry 7g0p: Crystal Structure of human FABP4 in complex with 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid, i.e. SMILES N1(c2ccccc2)C(=S)SC(=N1)SCCCS(=O)(=O)O with IC50=5.6 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.02 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Kumagai, Y., Rudolph, M.G.
PDB entry 7g0q: Crystal Structure of human FABP4 in complex with 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.02 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Gehrig, E., Rudolph, M.G.
PDB entry 7g0r: Crystal Structure of human FABP4 in complex with 4-methoxy-1,2-benzoxazol-3-amine
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.03 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Fry, D., Rudolph, M.G.
PDB entry 7g0s: Crystal Structure of human FABP4 in complex with 2,3-bis(phenylmethoxy)benzoic acid, i.e. SMILES c1(c(OCc2ccccc2)cccc1C(=O)O)OCc1ccccc1 with IC50=0.340 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.02 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Canesso, R., Rudolph, M.G.
PDB entry 7g0t: Crystal Structure of human FABP4 in complex with 1-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid, i.e. SMILES C1(NC(=O)Nc2c(cc(cc2)Cl)C(F)(F)F)(CCCC1)C(=O)O with IC50=2.54561 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.65 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Maurer, M., Rudolph, M.G.
PDB entry 7g0u: Crystal Structure of human FABP4 in complex with 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-morpholin-4-ylpyrimidin-2-one, i.e. SMILES N1=C(C(=C(N(C1=O)C)O)Cc1cc(Cl)ccc1)N1CCOCC1 with IC50=1.5 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Brunner, M., Rudolph, M.G.
PDB entry 7g0v: Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(ccc1)C(F)(F)F with IC50=1.26466 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.06 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Buettelmann, B., Rudolph, M.G.
PDB entry 7g0w: Crystal Structure of apo human FABP1i monoclinic form II, twinned with beta=90deg
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.64 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g0x: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with isoquinolin-3-amine
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.48 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Hobbs, C., Rudolph, M.G.
PDB entry 7g0y: Crystal Structure of human FABP4 in complex with 2-(2-methoxyanilino)benzoic acid
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 0.99 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Gurien, H., Rudolph, M.G.
PDB entry 7g0z: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(CCOC1)C(=O)O with IC50=0.48537 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 0.84 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
PDB entry 7g10: Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 1-[(4-chloro-2-phenoxyphenyl)methyl]-4-hydroxypyridin-2-one, i.e. SMILES OC1=CC(=O)N(C=C1)Cc1ccc(cc1Oc1ccccc1)Cl with IC50=0.115 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.26 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Obst-Sander, U., Rudolph, M.G.
PDB entry 7g11: Crystal Structure of human FABP4 in complex with 2,4,6-triisopropylbenzenesulfonic acid
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g12: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=2.97112 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.64 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Kuhne, H., Rudolph, M.G.
PDB entry 7g13: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid, i.e. SMILES S1C(=C(C2=NC(=NO2)C2CC2)C2=C1CCCC2)NC(=O)C1=C(COCC1)C(=O)O with IC50=0.119472 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.15 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
PDB entry 7g14: Crystal Structure of human FABP4 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.014086 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.2 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Kuhne, H., Rudolph, M.G.
PDB entry 7g15: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(c(cc1)Cl)Cl with IC50=6.03742 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.28 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Buettelmann, B., Rudolph, M.G.
PDB entry 7g16: Crystal Structure of human FABP4 in complex with 6-bromo-3-hexyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid, i.e. SMILES c12[C@@H]([C@@H](C(=O)Nc1ccc(c2)Br)CCCCCC)C(=O)O with IC50=1.5 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.1 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Hofheinz, W., Rudolph, M.G.
PDB entry 7g17: Crystal Structure of human FABP4 in complex with 2-(1H-indol-7-yloxymethyl)-1,3-thiazole-4-carboxylic acid
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.05 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Brunner, M., Rudolph, M.G.
PDB entry 7g18: Crystal Structure of human FABP4 in complex with 4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid, i.e. SMILES [C@@](c1cc(c(cc1)Cl)Cl)(C(=O)O)(CCOc1cc(c(cc1)Cl)F)C with IC50=0.202 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Nettekoven, M., Rudolph, M.G.
PDB entry 7g19: Crystal Structure of human FABP4 in complex with 5-[2-(1H-tetrazol-5-yl)ethyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indole, i.e. SMILES N1(c2c(C3=C1CCCCCC3)cccc2)CCC1=NN=NN1 with IC50=0.606 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.04 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Kyburz, E., Rudolph, M.G.
PDB entry 7g1a: Crystal Structure of human FABP4 in complex with 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine, i.e. SMILES c1(c(c(c2c(n1)CCCCC2)c1ccccc1)C1=NN=NN1)O[C@@H]1COCC1 with IC50=0.0245494 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Buettelmann, B., Rudolph, M.G.
PDB entry 7g1b: Crystal Structure of human FABP4 in complex with 2-[1-[(3-chlorophenyl)methyl]indol-2-yl]cyclopropane-1-carboxylic acid, i.e. SMILES C1(=Cc2c(N1Cc1cc(ccc1)Cl)cccc2)[C@H]1[C@@H](C1)C(=O)O with IC50=0.155 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.17 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g1c: Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(ccc1)C with IC50=1.28108 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.08 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Buettelmann, B., Rudolph, M.G.
PDB entry 7g1d: Crystal Structure of human FABP4 in complex with 5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Wichmann, J., Rudolph, M.G.
PDB entry 7g1e: Crystal Structure of human FABP4 in complex with 3-[(2-phenylphenoxy)methyl]benzoic acid, i.e. SMILES c1cc(c(cc1)OCc1cccc(c1)C(=O)O)c1ccccc1 with IC50=0.915 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.21 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Gillespie, P., Rudolph, M.G.
PDB entry 7g1f: Crystal Structure of human FABP4 in complex with 1-(4-methylphenyl)sulfonyl-3-(8-tricyclo[5.2.1.02,6]decanyl)urea, i.e. SMILES [C@@H]12[C@H]3[C@@H]([C@H](C2)C[C@H]1NC(=O)NS(=O)(=O)c1ccc(cc1)C)CCC3 with IC50=1.3 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 0.91 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Stempel, A., Rudolph, M.G.
PDB entry 7g1g: Crystal Structure of human FABP4 in complex with 2-(2-hydroxy-3,5,5,8,8-pentamethyl-3,4,4a,6,7,8a-hexahydro-1H-naphthalen-2-yl)acetic acid, i.e. SMILES [C@H]12[C@@H](C(CCC1(C)C)(C)C)C[C@@H]([C@](C2)(CC(=O)O)O)C with IC50=0.315 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.03 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Hochstetler-A., D., Rudolph, M.G.
PDB entry 7g1h: Crystal Structure of human FABP4 in complex with 2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid, i.e. SMILES [C@@](c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)(C(F)(F)F)(C(=O)O)O with IC50=0.202 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Masciadri, R., Rudolph, M.G.
PDB entry 7g1i: Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)c1ccc(cc1)Cl with IC50=0.423267 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.53 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Waldmeier, P., Rudolph, M.G.
PDB entry 7g1j: Crystal Structure of human FABP4 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES C1(=C(CCCC1)C(=O)NC1=C(C(=C(C)S1)C)C1=NC(=NO1)C1CC1)C(=O)O with IC50=0.0236791 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.11 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
PDB entry 7g1k: Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylic acid, i.e. SMILES c1(c(c(nc(n1)c1ccccc1)C)C(=O)O)Sc1ccc(cc1)F with IC50=0.867 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Labadie, S., Rudolph, M.G.
PDB entry 7g1l: Crystal Structure of human FABP4 in complex with 6-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-1,2,4-triazin-5-ol
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 0.98 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g1m: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.34 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Neidhart, W., Rudolph, M.G.
PDB entry 7g1n: Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.55 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Neidhart, W., Rudolph, M.G.
PDB entry 7g1o: Crystal Structure of human FABP4 in complex with 4-chloro-2,5-dimethyl-N-(2-methylpyrazol-3-yl)benzenesulfonamide, i.e. SMILES S(=O)(=O)(NC1=CC=NN1C)c1cc(c(cc1C)Cl)C with IC50=0.146 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Brunner, M., Rudolph, M.G.
PDB entry 7g1p: Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-chloro-5-fluoro-1H-benzimidazole
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.28 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g1q: Crystal Structure of human FABP5 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.24 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g1r: Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1(=C(C=CS1)C(=O)OCC)NC(=O)C1=C(C(=O)O)CCC1 with IC50=1.4 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 0.93 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Ceccarelli-Simona, M., Rudolph, M.G.
PDB entry 7g1s: Crystal Structure of human FABP4 in complex with 3-(3,4-dichlorophenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.08 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Zeller, P., Rudolph, M.G.
PDB entry 7g1t: Crystal Structure of human FABP4 in complex with 6-methyl-3-phenyl-1,2,4-triazin-5-ol
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.1 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Brunner, M., Rudolph, M.G.
PDB entry 7g1u: Crystal Structure of human FABP4 in complex with 2-[[5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES N(c1cc(ccc1C1=NC(=NO1)C)Cl)C(=O)C1=C(CCC1)C(=O)O with IC50=0.195 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.14 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Richter, H., Rudolph, M.G.
PDB entry 7g1v: Crystal Structure of human FABP4 in complex with 3-[(2-sulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid, i.e. SMILES [C@@H]1([C@H]2C[C@@H]([C@H]1C(=O)O)CC2)C(=O)Nc1c(cccc1)S with IC50=6.5 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.02 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Kumagai, Y., Rudolph, M.G.
PDB entry 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
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.34 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Brunner, M., Rudolph, M.G.
PDB entry 7g1x: Crystal Structure of apo human FABP1 - monoclinic form I
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.65 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Rudolph, M.G.
PDB entry 7g1y: Crystal Structure of human FABP4 in complex with 2-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 0.95 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Grenz-Achim, K., Rudolph, M.G.
PDB entry 7g1z: Crystal Structure of human FABP4 in complex with 5-[(4-chloro-3-phenoxyphenyl)methyl]-1H-tetrazole, i.e. SMILES N1N=NN=C1Cc1cc(c(cc1)Cl)Oc1ccccc1 with IC50=0.291 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Sweeney, Z., Rudolph, M.G.
PDB entry 7g20: Crystal Structure of human FABP4 in complex with 1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, i.e. SMILES [C@]1(C(=O)N(Cc2ccc(cc2)OC)C(=O)NC1=O)(CC=C)C(C)C with IC50=1.1 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-04-27
Authors: Ehler, A., Benz, J., Obst, U., Schnider, O., Rudolph, M.G.
PDB entry 7g21: Crystal Structure of human FABP4 in complex with 4-hydroxy-2-[(E)-2-(2-phenylcyclohexyl)ethenyl]-2,3-dihydropyran-6-one, i.e. SMILES [C@H]1([C@@H](/C=C/[C@H]2CC(=CC(=O)O2)O)CCCC1)c1ccccc1 with IC50=0.065 microM
Classification: LIPID BINDING PROTEIN
Source organism: Homo sapiens
Experimental method: X-RAY DIFFRACTION
Resolution: 1.12 Å
Deposited: 2023-05-04
Authors: Ehler, A., Benz, J., Obst, U., Boehringer, M., Rudolph, M.G.
PDB entry 7g2e: Crystal Structure of rat Autotaxin in complex with 2-(3,4-dichlorophenyl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone, i.e. SMILES Fc1ccc(cc1)Cc1c2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CCc2ncn1 with IC50=0.795943 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.72 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2f: Crystal Structure of rat Autotaxin in complex with 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]sulfonylbenzenesulfonamide, i.e. SMILES FC(c1cc(c(CCC(=O)N2CCN(CC2)S(=O)(=O)c2ccc(S(=O)(=O)N)cc2)cc1)CN1N=NC(=N1)C)(F)F with IC50=0.0525995 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.32 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2g: 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]methyl]benzenesulfonamide, i.e. SMILES N1(CCN(CC1)Cc1c(cc(S(=O)(=O)N)cc1)F)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.0203648 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.06 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2h: 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]sulfonylbenzenesulfonamide, i.e. SMILES O=C(N1CC[C@@H](S(=O)(=O)c2c(F)cc(S(=O)(=O)N)cc2)CC1)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.00379624 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.54 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2i: Crystal Structure of rat Autotaxin in complex with 3-fluoro-4-[2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide, i.e. SMILES c1(S(=O)(=O)CC[C@H]2CCN(C(=O)CCc3c(CN4N=C(C)N=N4)cc(C(F)(F)F)cc3)CC2)ccc(S(=O)(=O)N)cc1F with IC50=0.00184303 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.6 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2j: Crystal Structure of rat Autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile, i.e. SMILES C1C(C1)Oc1ccc(F)c(c1)c1cc(C#N)c(Cl)cc1OCC1=NNc2ncccc12 with IC50=0.0201566 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.93 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g2k: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.84 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g2l: Crystal Structure of rat Autotaxin in complex with 2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-(1H-pyrazolo[3,4-c]pyridin-3-ylmethoxy)benzonitrile, i.e. SMILES C1C(C1)Oc1ccc(F)c(c1)c1cc(C#N)c(Cl)cc1OCC1=NNc2cnccc12 with IC50=0.787674 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.9 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g2m: Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[2-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-3-sulfonamide, i.e. SMILES C12=C(CN(C1)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F)CN(C2)C(=O)c1ncc(cc1F)S(=O)(=O)N with IC50=0.0018642 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.41 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2n: Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfanylpyridine-3-sulfonamide, i.e. SMILES O=C(N1CC[C@@H](Sc2c(F)cc(S(=O)(=O)N)cn2)CC1)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.00881095 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.4 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2o: Crystal Structure of rat Autotaxin in complex with [2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]-[5-(3-hydroxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone, i.e. SMILES N1(C(=O)N2CC3=C(C2)CN(C3)C(=O)c2cc(OCC3CCOCC3)nc(C3CC3)c2)CC2=C(CC1)C(=NO2)O with IC50=0.00526079 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 2.06 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2p: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.95 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2q: 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]piperidine-4-sulfonamide, i.e. SMILES N1(C(=O)N2CC3=C(CN(C3)C(=O)c3cc(nc(c3)C3CC3)OCC3CCOCC3)C2)CC[C@@H](CC1)S(=O)(=O)N with IC50=0.00248328 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.83 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2r: Crystal Structure of rat Autotaxin in complex with 7-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one, i.e. SMILES N1(C(=O)N2CC3=C(C2)CN(C3)C(=O)c2cc(OCC3CCOCC3)nc(C3CC3)c2)CC2=NNC(=O)N2CC1 with IC50=0.00627428 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.7 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2s: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.65 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2t: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-6-yl]methanone, i.e. SMILES c12c(cc(cc1)C(=O)N1CCC3=C(CC1)NN=C3OCc1c(cc(c(c1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.55 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g2u: Crystal Structure of rat Autotaxin in complex with [2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindol-5-yl]-(3-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methanone, i.e. SMILES C1C(C1)c1cc(C(=O)N2Cc3c(ccc(c3)C(=O)N3CCC4=C(C3)C(=NO4)O)C2)cc(OCC2CCOCC2)n1 with IC50=0.0102556 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.74 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2v: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.52 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g2w: 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]benzenesulfonamide, i.e. SMILES c1(ccc(cc1)C(=O)N1CCC2=C(CC1)NN=C2OCc1c(cc(c(c1)C)Cl)C(C)(C)C)S(=O)(=O)N with IC50=0.0150328 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.25 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g2x: Crystal Structure of rat Autotaxin in complex with 1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidine-4-sulfonamide, i.e. SMILES C1C2=C(C[C@H]1C(=O)N1CC[C@@H](S(=O)(=O)N)CC1)CN(C2)C(=O)c1cc(nc(c1)C1CC1)OCC1CCOCC1 with IC50=0.0015731 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.45 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2y: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.68 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g2z: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.96 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Billedeau, R., Rudolph, M.G.
PDB entry 7g30: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.88 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g31: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.71 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Kuhne, H., Rudolph, M.G.
PDB entry 7g32: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.88 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g33: Crystal Structure of rat Autotaxin in complex with (3,5-dichlorophenyl)methyl 7-(3H-benzotriazole-5-carbonylamino)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate, i.e. SMILES C12(C[C@@H](CO1)NC(=O)c1cc3c(cc1)N=NN3)CN(C2)C(=O)OCc1cc(cc(c1)Cl)Cl with IC50=0.00754101 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.6 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Plancher, J., Rudolph, M.G.
PDB entry 7g34: Crystal Structure of rat Autotaxin in complex with 3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione, i.e. SMILES N1(C(=O)N[C@](C1=O)(c1ccc(cc1)C)C)Cc1ccc(Cl)cc1 with IC50=0.956439 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.98 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g35: Crystal Structure of rat Autotaxin in complex with 3-(2,4-dichlorophenyl)-N-[(4S)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]propanamide, i.e. SMILES c1cccc2c1C[C@@H](C(=O)N(C2)CC(=O)NC)NC(=O)CCc1c(cc(cc1)Cl)Cl with IC50=1.93883 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.67 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Kuhne, H., Rudolph, M.G.
PDB entry 7g36: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-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)c1nc(c(cc1)C1CC1)OCC1CC1 with IC50=0.0606197 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.97 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g37: Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[5-chloro-4-(cyclopropylmethoxy)pyridine-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(c(cn1)Cl)OCC1CC1 with IC50=0.190022 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.77 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g38: Crystal Structure of rat Autotaxin in complex with 3-[3-[[(4-bromophenyl)methylamino]methyl]indol-1-yl]-N-methylpropanamide
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.49 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Lubbers, T., Rudolph, M.G.
PDB entry 7g39: Crystal Structure of rat Autotaxin in complex with 3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-1H-indazole, i.e. SMILES C(C1=NNc2c1cccc2)Oc1cc(c(cc1C(C)C)Cl)C with IC50=0.065046 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.98 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g3a: Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile, i.e. SMILES C(C1=NNC(=O)N1C(C)C)Oc1cc(c(cc1C(C)(C)C)C#N)C with IC50=0.0371228 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.79 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g3b: Crystal Structure of rat Autotaxin in complex with 3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES O(c1ccc(cc1C(C)(C)C)S(=O)(=O)C)CC1=NNC(=O)N1C with IC50=3.84238 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.56 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Richter, H., Rudolph, M.G.
PDB entry 7g3c: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.68 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Mattei, P., Rudolph, M.G.
PDB entry 7g3d: Crystal Structure of rat Autotaxin in complex with 4-tert-butyl-2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile, i.e. SMILES CC(C)(C)c1cc(Cl)c(C#N)cc1OCC1=NNc2ncccc12 with IC50=0.0201187 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.88 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Rudolph, M.G.
PDB entry 7g3e: Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[[3-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)-1H-pyrazol-5-yl]methoxy]benzonitrile, i.e. SMILES Cc1cc(c(cc1C#N)C(C)(C)C)OCC1=CC(=NN1)C(=O)N1CC[C@]2(CCOC2)C1 with IC50=0.00824801 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.76 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3f: Crystal Structure of rat Autotaxin in complex with 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-3-methylimidazole-4-carbonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C(N1C)C#N)Cl)C#N with IC50=0.0496453 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.85 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Green, L., Rudolph, M.G.
PDB entry 7g3g: Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-methyl-4-[(2-oxo-1H-pyridin-3-yl)methoxy]benzonitrile, i.e. SMILES N#Cc1cc(C(C)(C)C)c(OCC2=CC=CNC2=O)cc1C with IC50=0.0896883 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.87 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Ratni, H., Rudolph, M.G.
PDB entry 7g3h: Crystal Structure of rat Autotaxin in complex with [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. SMILES Clc1ccc2c(c1)C[C@@H](C2)Nc1ncc(cn1)C(=O)N1CCC21COC2 with IC50=0.0678127 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.64 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3i: 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
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.84 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Pinard, E., Rudolph, M.G.
PDB entry 7g3j: Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)imidazol-2-yl]methoxy]benzonitrile, i.e. SMILES Clc1c(C#N)cc(C(C)(C)C)c(c1)OCC1=NC=C(C(=O)N2C3(CC2)COC3)N1C with IC50=0.124297 microM
Classification: HYDROLASE
Source organism: Rattus norvegicus
Experimental method: X-RAY DIFFRACTION
Resolution: 1.99 Å
Deposited: 2023-06-05
Authors: Stihle, M., Benz, J., Hunziker, D., Green, L., Rudolph, M.G.