BDBM50038001 (2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid::(2R,4R)-1-[(S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid::(2R,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid::(2S,4S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid::(S)-1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid::1-[(2R,3S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid::1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid::1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonylamino)-pentanoyl]-4-methyl-piperidine-2-carboxylic acid (Argatroban)::ARGATROBAN::CHEMBL1166::DK-7419::GN-1600::MCI-9038::MD-805
SMILES: C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
InChI Key: InChIKey=KXNPVXPOPUZYGB-IOVMHBDKSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LG Life Sciences Ltd. Curated by ChEMBL | Assay Description In vitro inhibition constant (Ki) against human thrombin | J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thrombin (Bos taurus (Bovine)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 9.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Klinikum der Friedrich-Schiller-Universit£t Jena Curated by ChEMBL | Assay Description Inhibitory activity against thrombin. | J Med Chem 40: 3091-9 (1997) Article DOI: 10.1021/jm960668h BindingDB Entry DOI: 10.7270/Q2Z60PRH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Inhibition of human alpha-thrombin. | J Med Chem 39: 3039-43 (1996) Article DOI: 10.1021/jm9603274 BindingDB Entry DOI: 10.7270/Q24B3208 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi Curated by ChEMBL | Assay Description Inhibitory activity against human thrombin (using Chromozym TH as the substrate) | J Med Chem 43: 1793-806 (2000) BindingDB Entry DOI: 10.7270/Q2NZ88B0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development Curated by ChEMBL | Assay Description Inhibitory activity against thrombin. | J Med Chem 45: 4419-32 (2002) BindingDB Entry DOI: 10.7270/Q2SX6DZV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thrombin (Bos taurus (Bovine)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States. Curated by ChEMBL | Assay Description Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry | J Med Chem 61: 2166-2210 (2018) Article DOI: 10.1021/acs.jmedchem.7b00315 BindingDB Entry DOI: 10.7270/Q2B56N68 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd. Curated by ChEMBL | Assay Description In vitro binding affinity by measuring the inhibition of human thrombin | J Med Chem 37: 3889-901 (1994) BindingDB Entry DOI: 10.7270/Q25X29KK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Queensland Curated by ChEMBL | Assay Description Inhibition against clot-associated thrombin. | J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States. Curated by ChEMBL | Assay Description Inhibition of human plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry | J Med Chem 61: 2166-2210 (2018) Article DOI: 10.1021/acs.jmedchem.7b00315 BindingDB Entry DOI: 10.7270/Q2B56N68 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thrombin (Bos taurus (Bovine)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre Curated by ChEMBL | Assay Description Inhibitory activity against bovine thrombin | J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thrombin (Bos taurus (Bovine)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | 85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Horsham Research Centre Curated by ChEMBL | Assay Description Inhibitory activity against bovine thrombin | J Med Chem 42: 4584-603 (1999) BindingDB Entry DOI: 10.7270/Q28G8MDS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin (Bos taurus (bovine)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Inhibition of bovine trypsin | J Med Chem 39: 3039-43 (1996) Article DOI: 10.1021/jm9603274 BindingDB Entry DOI: 10.7270/Q24B3208 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Coagulation factor X (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 5.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LG Life Sciences Curated by ChEMBL | Assay Description Inhibition of human factor 10a | Bioorg Med Chem Lett 23: 4779-84 (2013) Article DOI: 10.1016/j.bmcl.2013.07.008 BindingDB Entry DOI: 10.7270/Q2X92CR8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tissue-type plasminogen activator (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB MMDB NCI pathway Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 8.78E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LG Life Sciences Curated by ChEMBL | Assay Description Inhibition of human t-PA | Bioorg Med Chem Lett 23: 4779-84 (2013) Article DOI: 10.1016/j.bmcl.2013.07.008 BindingDB Entry DOI: 10.7270/Q2X92CR8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Plasminogen (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB MMDB NCI pathway Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 2.57E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LG Life Sciences Curated by ChEMBL | Assay Description Inhibition of human plasmin | Bioorg Med Chem Lett 23: 4779-84 (2013) Article DOI: 10.1016/j.bmcl.2013.07.008 BindingDB Entry DOI: 10.7270/Q2X92CR8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL | Assay Description In vitro inhibitory activity against hydrolysis of human alpha thrombin | Bioorg Med Chem Lett 12: 45-9 (2001) BindingDB Entry DOI: 10.7270/Q2GX4C3P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
R. W. Johnson Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Inhibitory activity against thrombin induced platelet aggregation | J Med Chem 39: 3039-43 (1996) Article DOI: 10.1021/jm9603274 BindingDB Entry DOI: 10.7270/Q24B3208 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article | n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of thrombin | Bioorg Med Chem Lett 7: 533-538 (1997) Article DOI: 10.1016/S0960-894X(97)00057-7 BindingDB Entry DOI: 10.7270/Q28S4QF2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Coagulation factor X (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 1.34E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development Curated by ChEMBL | Assay Description Inhibitory activity against Coagulation factor X | Bioorg Med Chem Lett 9: 1227-32 (1999) BindingDB Entry DOI: 10.7270/Q2XW4K9J | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
Research and Development Curated by ChEMBL | Assay Description Inhibitory activity against thrombin | Bioorg Med Chem Lett 9: 1227-32 (1999) BindingDB Entry DOI: 10.7270/Q2XW4K9J | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin (Bos taurus (bovine)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article | n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description In vitro ability to inhibit the activity of Trypsin | Bioorg Med Chem Lett 7: 2205-2210 (1997) Article DOI: 10.1016/S0960-894X(97)00403-4 BindingDB Entry DOI: 10.7270/Q21G0MR2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL | Assay Description In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rat after 3 min incubation with compound | Bioorg Med Chem Lett 12: 41-4 (2001) BindingDB Entry DOI: 10.7270/Q2MP53T0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Plasminogen (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB MMDB NCI pathway Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article | n/a | n/a | 8.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description In vitro ability to inhibit the activity of Plasmin | Bioorg Med Chem Lett 7: 2205-2210 (1997) Article DOI: 10.1016/S0960-894X(97)00403-4 BindingDB Entry DOI: 10.7270/Q21G0MR2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins by spectrophotometer anal... | Bioorg Med Chem 23: 7405-16 (2015) BindingDB Entry DOI: 10.7270/Q2V126NG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Chinese Academy of Sciences Curated by ChEMBL | Assay Description Inhibition of human thrombin | J Nat Prod 70: 1570-7 (2007) Article DOI: 10.1021/np070260v BindingDB Entry DOI: 10.7270/Q22Z158X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 331 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Namur Curated by ChEMBL | Assay Description Inhibitory activity against human thrombin | J Med Chem 48: 7592-603 (2005) Article DOI: 10.1021/jm050448g BindingDB Entry DOI: 10.7270/Q2V987MG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of human thrombin assessed as reduction in release of free nitroaniline using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substr... | Bioorg Med Chem 25: 458-470 (2017) Article DOI: 10.1016/j.bmc.2016.11.012 BindingDB Entry DOI: 10.7270/Q21J9CSQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 9.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Technology Curated by ChEMBL | Assay Description Inhibition of human thrombin using Ac-FVR-AMC as substrate incubated for 10 mins prior to substrate addition measured for 10 min by fluorescence assa... | Eur J Med Chem 96: 122-38 (2015) Article DOI: 10.1016/j.ejmech.2015.04.012 BindingDB Entry DOI: 10.7270/Q2Q81FRH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50038001 ((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...) | PDB GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article | n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description In vitro ability to inhibit the activity of human alpha Thrombin | Bioorg Med Chem Lett 7: 2205-2210 (1997) Article DOI: 10.1016/S0960-894X(97)00403-4 BindingDB Entry DOI: 10.7270/Q21G0MR2 | |||||||||||
More data for this Ligand-Target Pair |