BDBM13023 3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide::7-sulfonamide-THIQ 13::CHEMBL41647
SMILES: NS(=O)(=O)c1ccc2CC(CO)NCc2c1
InChI Key: InChIKey=NCMRRZQCMRUVIY-UHFFFAOYSA-N
Data: 10 KI
PDB links: 1 PDB ID contains this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 52 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Inhibitory activity against human PNMT | Bioorg Med Chem Lett 15: 5319-23 (2005) Article DOI: 10.1016/j.bmcl.2005.08.033 BindingDB Entry DOI: 10.7270/Q20V8CB9 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 52 | 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 (docked) | ||||||||||||
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 52 | -10.3 | 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 (docked) | ||||||||||||
Phenylethanolamine N-methyltransferase (Bos taurus (bovine)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Inhibitory constant against bovine phenylethanolamine N-methyl-transferase | Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Phenylethanolamine N-methyltransferase (Bos taurus (bovine)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT) | J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Phenylethanolamine N-methyltransferase (Bos taurus (bovine)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 340 | 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 PNMT (Phenylethanolamine N-Methyltransferase) in vitro | J Med Chem 42: 3315-23 (1999) Article DOI: 10.1021/jm980734a BindingDB Entry DOI: 10.7270/Q2513XD6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Phenylethanolamine N-methyltransferase (Bos taurus (bovine)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 340 | 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 inhibition of PNMT (Phenylethanolamine N-Methyltransferase). | J Med Chem 42: 4351-61 (1999) BindingDB Entry DOI: 10.7270/Q2X0667W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Phenylethanolamine N-methyltransferase (Bos taurus (bovine)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 340 | 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 bovine adrenal Phenylethanolamine N-Methyltransferase | J Med Chem 42: 1982-90 (1999) Article DOI: 10.1021/jm9807252 BindingDB Entry DOI: 10.7270/Q2959GR6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Phenylethanolamine N-methyltransferase (Bos taurus (bovine)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Affinity for bovine Phenylethanolamine N-Methyltransferase | J Med Chem 42: 3588-601 (1999) Article DOI: 10.1021/jm990045e BindingDB Entry DOI: 10.7270/Q2NV9HFK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Phenylethanolamine N-methyltransferase (Homo sapiens (Human)) | BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli | Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) |