BDBM349974 (E)-4-(2-(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)acryloyl)-5-(piperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamido)benzoic acid, TFA::US10208021, Example 1
SMILES: OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCNCC2)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
InChI Key: InChIKey=DGIYUTOQJDQDST-IZZDOVSWSA-N
Data: 2 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Coagulation factor XI (Homo sapiens (Human)) | BDBM349974 ((E)-4-(2-(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)a...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | <5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company Curated by ChEMBL | Assay Description Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method | J Med Chem 60: 9703-9723 (2017) Article DOI: 10.1021/acs.jmedchem.7b01171 BindingDB Entry DOI: 10.7270/Q2K64MHN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Coagulation factor XI (Homo sapiens (Human)) | BDBM349974 ((E)-4-(2-(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)a...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | US Patent | <5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company US Patent | Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake... | US Patent US10208021 (2019) BindingDB Entry DOI: 10.7270/Q2N018P5 | |||||||||||
More data for this Ligand-Target Pair |