diflunisal [Ligand Id: 7162] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL898 (Diflunisal, Dolobid, Dolobid 500, NSC-756728)
  • 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase in Human [ChEMBL: CHEMBL4105941] [UniProtKB: Q8TDX5]
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  • carbonic anhydrase 1/Carbonic anhydrase I in Human [ChEMBL: CHEMBL261] [GtoPdb: 2597] [UniProtKB: P00915]
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  • carbonic anhydrase 2/Carbonic anhydrase II in Human [ChEMBL: CHEMBL205] [GtoPdb: 3092] [UniProtKB: P00918]
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  • dihydrofolate reductase/Dihydrofolate reductase in Human [ChEMBL: CHEMBL202] [GtoPdb: 2603] [UniProtKB: P00374]
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  • Organic anion transporter 1/Solute carrier family 22 member 6 in Human [ChEMBL: CHEMBL1641347] [GtoPdb: 1025] [UniProtKB: Q4U2R8]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4105941] [UniProtKB: Q8TDX5]
ChEMBL Competitive inhibition of human ACMSD using ACMS substrate by spectrometry B 5.59 pKi 2560 nM Ki J Med Chem (2021) 64: 797-811 [PMID:33369426]
ChEMBL Inhibition of human ACMSD using ACMS substrate by spectrometry B 4.87 pIC50 13500 nM IC50 J Med Chem (2021) 64: 797-811 [PMID:33369426]
carbonic anhydrase 1/Carbonic anhydrase I in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL261] [GtoPdb: 2597] [UniProtKB: P00915]
ChEMBL Inhibition of human carbonic anhydrase 1 esterase activity by noncompetitive Lineweaver-Burke plot B 5.07 pKi 8450 nM Ki Bioorg Med Chem (2008) 16: 9101-9105 [PMID:18819808]
ChEMBL Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry B 5.47 pIC50 3380 nM IC50 Bioorg Med Chem (2008) 16: 9101-9105 [PMID:18819808]
carbonic anhydrase 2/Carbonic anhydrase II in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL205] [GtoPdb: 3092] [UniProtKB: P00918]
ChEMBL Inhibition of human carbonic anhydrase 2 esterase activity by non-competitive Lineweaver-Burke plot B 5.03 pKi 9370 nM Ki Bioorg Med Chem (2008) 16: 9101-9105 [PMID:18819808]
ChEMBL Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry B 5.57 pIC50 2700 nM IC50 Bioorg Med Chem (2008) 16: 9101-9105 [PMID:18819808]
dihydrofolate reductase/Dihydrofolate reductase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL202] [GtoPdb: 2603] [UniProtKB: P00374]
ChEMBL Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis B 4.47 pKi 34000 nM Ki J Med Chem (2020) 63: 8314-8324 [PMID:32658475]
GtoPdb - - 4.47 pKi 34000 nM Ki Journal of Medicinal Chemistry (2020) :
Organic anion transporter 1/Solute carrier family 22 member 6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1641347] [GtoPdb: 1025] [UniProtKB: Q4U2R8]
ChEMBL TP_TRANSPORTER: inhibition of Adefovir uptake in OAT1-expressing CHO cells F 6.07 pIC50 850 nM IC50 J Pharmacol Exp Ther (2000) 295: 10-15 [PMID:10991954]
transthyretin/Transthyretin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766]
ChEMBL Stabilization of TTR V30M mutant (unknown origin) assessed as inhibition of protein-mediated amyloid fibril formation B 5.25 pKd 5600 nM Kd J Med Chem (2020) 63: 14228-14242 [PMID:32914975]
ChEMBL Stabilization of wild type human transthyretin expressed in Escherichia coli BL21(DE3) Star assessed as dissociation constant for TTR-amyloid beta (12 to 28) complex formation at 200 uM at 25 degC pre-incubated with transthyretin before amyloid beta (12 to 28) addition by ITC assay (Rvb = 3 +/- 0.2 microM) B 5.57 pKd 2700 nM Kd J Med Chem (2020) 63: 3205-3214 [PMID:32124607]
ChEMBL Binding affinity to TTR V30M mutant (unknown origin) by isothermal titration calorimetry B 5.89 pKd 1300 nM Kd J Med Chem (2021) 64: 14344-14357 [PMID:34547896]
ChEMBL Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis B 6.24 pKd 580 nM Kd J Med Chem (2015) 58: 6507-6515 [PMID:26214366]
ChEMBL Binding affinity to transthyretin (unknown origin) by ITC method B 6.39 pKd 407 nM Kd J Med Chem (2018) 61: 7862-7876 [PMID:30133284]
ChEMBL Binding affinity to wild type TTR (unknown origin) expressed in Escherichia coli BL21/DE3 by Circular dichroism spectroscopy B 7.12 pKd 75 nM Kd J Med Chem (2020) 63: 14228-14242 [PMID:32914975]
ChEMBL Binding affinity to TTR in human plasma assessed as protein stabilization preincubated for 1 hr followed by urea-mediated denaturation by Western blot analysis B 4.6 pIC50 25000 nM IC50 J Med Chem (2015) 58: 6507-6515 [PMID:26214366]
ChEMBL Inhibition of ANS binding to TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as BC50 for ANS binding to TTR at 5 uM in presence of 150 mM Na+ by fluorescence-based assay (Rvb = 3 uM) B 4.92 pIC50 12000 nM IC50 J Med Chem (2019) 62: 2076-2082 [PMID:30688456]
ChEMBL Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay B 5.18 pIC50 6600 nM IC50 Bioorg Med Chem (2021) 44: 116292-116292 [PMID:34225167]
ChEMBL Inhibition of transthyretin V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of sodium acetate-mediated aggregation preincubated for 30 mins followed by sodium acetate addition measured after 96 hrs by thioflavin T assay B 5.2 pIC50 6300 nM IC50 J Med Chem (2014) 57: 1090-1096 [PMID:24422526]
ChEMBL Stabilization of TTR V3OM mutant (unknown origin) assessed as acid-mediated protein aggregation inhibition ratio incubated for 1 week by absorbance method B 5.46 pIC50 3500 nM IC50 J Med Chem (2021) 64: 14344-14357 [PMID:34547896]
ChEMBL Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay B 5.25 pEC50 5600 nM EC50 J Med Chem (2014) 57: 8928-8935 [PMID:25314129]

ChEMBL data shown on this page come from version 32:

Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]