melagatran [Ligand Id: 6382] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL266349 (Melagatran) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| coagulation factor VII/Coagulation factor VII in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3991] [GtoPdb: 2363] [UniProtKB: P08709] | ||||||||
| ChEMBL | Inhibition of human coagulation factor 7a using spectrozyme as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis in presence of tissue factor | B | 5.48 | pIC50 | 3300 | nM | IC50 | Bioorg Med Chem Lett (2014) 24: 821-827 [PMID:24418773] |
| coagulation factor X/Coagulation factor X in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL244] [GtoPdb: 2359] [UniProtKB: P00742] | ||||||||
| ChEMBL | Inhibition of human factor 10a | B | 5.43 | pKi | 3680 | nM | Ki | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Inhibition of human coagulation factor 10a using S-2765 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis | B | 4.68 | pIC50 | 21000 | nM | IC50 | Bioorg Med Chem Lett (2014) 24: 821-827 [PMID:24418773] |
| ChEMBL | Inhibition of F10a | B | 4.76 | pIC50 | 17300 | nM | IC50 | Bioorg Med Chem Lett (2006) 16: 2641-2647 [PMID:16517159] |
| ChEMBL | Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins | B | 4.82 | pIC50 | 15200 | nM | IC50 | Eur J Med Chem (2023) 246: 114855-114855 [PMID:36462436] |
| coagulation factor XI/Coagulation factor XI in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2820] [GtoPdb: 2360] [UniProtKB: P03951] | ||||||||
| ChEMBL | Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis | B | 4.7 | pIC50 | 20000 | nM | IC50 | Bioorg Med Chem Lett (2014) 24: 821-827 [PMID:24418773] |
| Mannan-binding lectin serine protease 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4295646] [UniProtKB: O00187] | ||||||||
| ChEMBL | Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of “tight binding” inhibitors. Cases of “tight binding” or possible “slow binding” inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7. | B | 6.3 | pKi | <500 | nM | Ki | US-11584714-B2. MASP-2 inhibitors and methods of use (2023) |
| plasminogen/Plasminogen in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1801] [GtoPdb: 2394] [UniProtKB: P00747] | ||||||||
| ChEMBL | Inhibition of human plasmin | B | 5.74 | pKi | 1800 | nM | Ki | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Inhibition of plasmin (unknown origin) | B | 6.15 | pKi | 700 | nM | Ki | J Med Chem (2020) 63: 1445-1472 [PMID:31658420] |
| ChEMBL | Inhibition of plasmin | B | 5.51 | pIC50 | 3060 | nM | IC50 | Bioorg Med Chem Lett (2006) 16: 2641-2647 [PMID:16517159] |
| coagulation factor II, thrombin/Prothrombin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL204] [GtoPdb: 2362] [UniProtKB: P00734] | ||||||||
| ChEMBL | Binding affinity to thrombin (unknown origin) by surface plasmon resonance analysis | B | 8.88 | pKd | 1.31 | nM | Kd | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of “tight binding” inhibitors. Cases of “tight binding” or possible “slow binding” inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7. | B | 6.3 | pKi | <500 | nM | Ki | US-11584714-B2. MASP-2 inhibitors and methods of use (2023) |
| ChEMBL | Inhibitory activity against thrombin. | B | 8.7 | pKi | 2 | nM | Ki | J Med Chem (2002) 45: 4419-4432 [PMID:12238922] |
| ChEMBL | Inhibition of thrombin (unknown origin) | B | 8.7 | pKi | 2 | nM | Ki | J Med Chem (2020) 63: 1445-1472 [PMID:31658420] |
| GtoPdb | - | - | 8.7 | pKi | 2 | nM | Ki | Thromb Haemost (1998) 79: 110-8 [PMID:9459334] |
| ChEMBL | Inhibition of human thrombin | B | 8.89 | pKi | 1.3 | nM | Ki | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Binding affinity against human thrombin | B | 8.92 | pKi | 1.2 | nM | Ki | Bioorg Med Chem Lett (2002) 12: 1017-1022 [PMID:11909707] |
| ChEMBL | In vitro for the inhibition of thrombin | B | 5.33 | pIC50 | 4700 | nM | IC50 | J Med Chem (2000) 43: 1705-1713 [PMID:10794688] |
| ChEMBL | Inhibition of thrombin (unknown origin) assessed as fibrin clot formation | B | 6.96 | pIC50 | 110 | nM | IC50 | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay | B | 7.05 | pIC50 | 90 | nM | IC50 | Eur J Med Chem (2023) 246: 114855-114855 [PMID:36462436] |
| ChEMBL | Inhibition of plasma clot-bound thrombin (unknown origin) using S2238 as substrate | B | 7.07 | pIC50 | 85.2 | nM | IC50 | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Inhibition of free thrombin (unknown origin) using S2238 as substrate | B | 7.13 | pIC50 | 74 | nM | IC50 | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Inhibition of thrombin by chromogenic assay | B | 7.16 | pIC50 | 69.2 | nM | IC50 | Bioorg Med Chem Lett (2006) 16: 2648-2653 [PMID:16460939] |
| ChEMBL | Inhibition of thrombin | B | 7.16 | pIC50 | 69.2 | nM | IC50 | Bioorg Med Chem Lett (2006) 16: 2641-2647 [PMID:16517159] |
| ChEMBL | In vitro inhibitory activity against thrombin | B | 7.16 | pIC50 | 69.2 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 2029-2033 [PMID:12781189] |
| ChEMBL | In vitro inhibitory concentration of compound against human thrombin | B | 8.33 | pIC50 | 4.7 | nM | IC50 | J Med Chem (2003) 46: 1165-1179 [PMID:12646027] |
| ChEMBL | Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis | B | 8.4 | pIC50 | 4 | nM | IC50 | Bioorg Med Chem Lett (2014) 24: 821-827 [PMID:24418773] |
| Serine protease 1 in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3769] [UniProtKB: P00760] | ||||||||
| ChEMBL | In vitro inhibitory activity against trypsin | B | 7.95 | pIC50 | 11.2 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 2029-2033 [PMID:12781189] |
| plasminogen activator, tissue type/Tissue-type plasminogen activator in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1873] [GtoPdb: 2392] [UniProtKB: P00750] | ||||||||
| ChEMBL | Inhibition of human t-PA | B | 5.82 | pKi | 1510 | nM | Ki | Bioorg Med Chem Lett (2013) 23: 4779-4784 [PMID:23899618] |
| ChEMBL | Inhibition of tissue-type plasminogen activator (unknown origin) | B | 6.05 | pKi | 900 | nM | Ki | J Med Chem (2020) 63: 1445-1472 [PMID:31658420] |
| plasminogen activator, urokinase/Urokinase-type plasminogen activator in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3286] [GtoPdb: 2393] [UniProtKB: P00749] | ||||||||
| ChEMBL | Inhibition of urokinase-type plasminogen activator (unknown origin) | B | 5.2 | pKi | 6300 | nM | Ki | J Med Chem (2020) 63: 1445-1472 [PMID:31658420] |
| protein C, inactivator of coagulation factors Va and VIIIa/Vitamin K-dependent protein C in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4444] [GtoPdb: 2396] [UniProtKB: P04070] | ||||||||
| ChEMBL | Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis | B | 5.89 | pIC50 | 1300 | nM | IC50 | Bioorg Med Chem Lett (2014) 24: 821-827 [PMID:24418773] |
ChEMBL data shown on this page come from version 36:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
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]
