BDBM13028 3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide::7-sulfonamide-THIQ 18::CHEMBL177621
SMILES: FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
InChI Key: InChIKey=BBUDQLKRZPRPFD-UHFFFAOYSA-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 |
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Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13028 (3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 35 | 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 of wild type human PNMT | J Med Chem 50: 4845-53 (2007) Article DOI: 10.1021/jm0703385 BindingDB Entry DOI: 10.7270/Q2ZC82KK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13028 (3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Inhibition of [3H]-methyl-AdoMet binding to human phenylethnolamine N-methyltransferase expressed in E. coli BL21 | J Med Chem 47: 4483-93 (2004) Article DOI: 10.1021/jm0400653 BindingDB Entry DOI: 10.7270/Q20G3JM8 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13028 (3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 220 | -9.44 | n/a | n/a | n/a | n/a | n/a | 8.0 | 37 |
University of Kansas | Assay Description Enzyme activity is determined by measuring the amount of 3H incorporated into the substrate during the reaction. AdoMet/[methyl-3H]AdoMet serves as a... | J Med Chem 49: 5424-33 (2006) Article DOI: 10.1021/jm060466d BindingDB Entry DOI: 10.7270/Q2DB802Q | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13028 (3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description In vitro binding affinity against human phenylethanolamine N-Methyltransferase | J Med Chem 48: 134-40 (2005) Article DOI: 10.1021/jm049368n BindingDB Entry DOI: 10.7270/Q2513XQ7 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13028 (3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMet | J Med Chem 48: 1806-12 (2005) Article DOI: 10.1021/jm049594x BindingDB Entry DOI: 10.7270/Q2TX3DW4 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Alpha-2A adrenergic receptor [16-465] (Rattus norvegicus (rat)) | BDBM13028 (3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...) | PDB Reactome pathway KEGG GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 6.60E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidine | J Med Chem 48: 1806-12 (2005) Article DOI: 10.1021/jm049594x BindingDB Entry DOI: 10.7270/Q2TX3DW4 | |||||||||||
More data for this Ligand-Target Pair |