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ChEMBL ligand: CHEMBL46618 (Fxv673, FXV-673, Otamixaban, RPR-130673, RPR130673, XRP-0673, XRP0673) |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
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coagulation factor X/Coagulation factor X in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL244] [GtoPdb: 2359] [UniProtKB: P00742] | ||||||||
ChEMBL | Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations | B | 7.05 | pKd | 89.31 | nM | Kd | K4DD drug target binding kinetics data |
ChEMBL | Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, Met1-Lys488, C-terminal 10-His tag Reconstituted purchased 25 ug to 100 ug/mL in 25 mM MES, 150 mM NaCl, 5 mM CalCl2, pH 6.0 http://rndsystems.com/products/ACFP1063Compounds The 55 compounds were obtained from the K4DD collaboration partners: Sheraz Gul European Screening Port GmbHBuffers Coupling buffer : 10 mM sodium acetate, pH 5.0 Immobilisation : HBS- N, pH 7.5 10 mM HEPES, 150 mM NaCl Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO Sample buffer : Identical to assay running buffer Regeneration solution : identical to assay running bufferKinetic titration experiments of 10 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO | B | 7.77 | pKd | 16.84 | nM | Kd | K4DD drug target binding kinetics data |
ChEMBL | Inhibition of factor 10a | B | 9.3 | pKi | 0.5 | nM | Ki | J Med Chem (2010) 53: 6243-6274 [PMID:20503967] |
ChEMBL | Inhibition of Coagulation factor Xa | B | 9.4 | pKi | 0.4 | nM | Ki | Bioorg Med Chem Lett (2002) 12: 1671-1674 [PMID:12039587] |
GtoPdb | Inhibition of Fxa | - | 9.4 | pKi | 0.4 | nM | Ki | Bioorg Med Chem Lett (2002) 12: 1671-4 [PMID:12039587] |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition. | B | 9.03 | pIC50 | 0.93 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition. | B | 9.03 | pIC50 | 0.93 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition. | B | 9.06 | pIC50 | 0.86 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition. | B | 9.07 | pIC50 | 0.85 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition. | B | 9.08 | pIC50 | 0.82 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition. | B | 9.11 | pIC50 | 0.78 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition. | B | 9.13 | pIC50 | 0.75 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition. | B | 9.13 | pIC50 | 0.73 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition. | B | 9.15 | pIC50 | 0.7 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition. | B | 9.17 | pIC50 | 0.68 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition. | B | 9.21 | pIC50 | 0.62 | nM | IC50 | K4DD drug target binding kinetics data |
ChEMBL | Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition. | B | 9.23 | pIC50 | 0.59 | nM | IC50 | K4DD drug target binding kinetics data |
Coagulation factor X in Rabbit (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5062] [UniProtKB: O19045] | ||||||||
ChEMBL | Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories (Lot: RBXa 330L) Rabbit Factor Xa is prepared from homogeneous Rabbit Factor X by activation with Russells' Viper Venom. Reconstituted purchased 0.10 mg to 1.55 mg/ml in 20 mM Tris-HCl/ 0.7 M NaCl/ pH 7.4Compounds The 55 compounds were obtained from the K4DD collaboration partners: Sheraz Gul European Screening Port GmbHBuffers Coupling buffer : 10 mM sodium acetate, pH 5.0 Immobilisation : HBS- N, pH 7.5 10 mM HEPES, 150 mM NaCl Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO Sample buffer : Identical to assay running buffer Regeneration solution : identical to assay running bufferKinetic titration experiments of 50 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO | B | 6.98 | pKd | 104.93 | nM | Kd | K4DD drug target binding kinetics data |
coagulation factor II, thrombin/Thrombin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL204] [GtoPdb: 2362] [UniProtKB: P00734] | ||||||||
ChEMBL | Inhibition of Coagulation factor IIa | B | 5.4 | pKi | >4000 | nM | Ki | Bioorg Med Chem Lett (2002) 12: 1671-1674 [PMID:12039587] |
serine protease 1/Trypsin I in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL209] [GtoPdb: 2397] [UniProtKB: P07477] | ||||||||
ChEMBL | In vitro inhibitory potency against Trypsin | B | 6.52 | pKi | 301 | nM | Ki | Bioorg Med Chem Lett (2002) 12: 1671-1674 [PMID:12039587] |
transmembrane serine protease 2 in Human [GtoPdb: 2421] [UniProtKB: O15393] | ||||||||
GtoPdb | Determined in afluorogenic biochemical enzyme activity assay | - | 6.21 | pIC50 | 620 | nM | IC50 | ACS Pharmacol Transl Sci (2021) 4: 1124-1135 [PMID:34136758] |
ChEMBL data shown on this page come from version 34:
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]