BDBM50067796 CHEMBL11157::L-374087::N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(6-methyl-2-oxo-3-(phenylmethylsulfonamido)pyridin-1(2H)-yl)acetamide::N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
SMILES: Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChI Key: InChIKey=IAUCJCVFWZNVBL-UHFFFAOYSA-N
Data: 13 KI
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)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibition of thrombin | Bioorg Med Chem Lett 18: 2062-6 (2008) Article DOI: 10.1016/j.bmcl.2008.01.098 BindingDB Entry DOI: 10.7270/Q2P27005 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibitory activity of the compound against thrombin (IIa) was determined | J Med Chem 41: 4466-74 (1998) Article DOI: 10.1021/jm980368v BindingDB Entry DOI: 10.7270/Q2KK99X0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibitory constant evaluated against thrombin (Factor IIa) | Bioorg Med Chem Lett 13: 3477-82 (2003) BindingDB Entry DOI: 10.7270/Q29P3119 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Binding affinity towards thrombin was evaluated | Bioorg Med Chem Lett 8: 817-22 (1999) BindingDB Entry DOI: 10.7270/Q2JH3K9Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Compound was evaluated to inhibit the thrombin enzyme | Bioorg Med Chem Lett 8: 1719-24 (1999) BindingDB Entry DOI: 10.7270/Q2319V13 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology Curated by ChEMBL | Assay Description Inhibition of human thrombin assessed as release of p-nitroanilide from chromogenic substrate | Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.680 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Corvas International, Inc. Curated by ChEMBL | Assay Description In vitro inhibitory constant against human thrombin (FIIa). | Bioorg Med Chem Lett 12: 1203-8 (2002) BindingDB Entry DOI: 10.7270/Q2PK0FGB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Corvas International, Inc. Curated by ChEMBL | Assay Description In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate | Bioorg Med Chem Lett 12: 2925-30 (2002) BindingDB Entry DOI: 10.7270/Q27946WJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin-1 (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibitory constant evaluated against trypsin | Bioorg Med Chem Lett 13: 3477-82 (2003) BindingDB Entry DOI: 10.7270/Q29P3119 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin-1 (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Binding affinity towards trypsin was evaluated | Bioorg Med Chem Lett 8: 817-22 (1999) BindingDB Entry DOI: 10.7270/Q2JH3K9Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin-1 (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibitory activity of the compound against trypsin was determined | J Med Chem 41: 4466-74 (1998) Article DOI: 10.1021/jm980368v BindingDB Entry DOI: 10.7270/Q2KK99X0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hefei University of Technology Curated by ChEMBL | Assay Description Inhibition of human trypsin assessed as release of p-nitroanilide from chromogenic substrate | Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Trypsin-1 (Homo sapiens (Human)) | BDBM50067796 (CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Compound was evaluated to inhibit the trypsin enzyme | Bioorg Med Chem Lett 8: 1719-24 (1999) BindingDB Entry DOI: 10.7270/Q2319V13 | |||||||||||
More data for this Ligand-Target Pair |