UCSF

ZINC03847388

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 11 Yes

Popular Name: 1,2,3,4-Tetrahydroisoquinolin-6-ol hydrobromide 1,2,3,4-Tetrahydroisoquinolin-6-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14446-24-3 , 59839-23-5 , 63905-73-7 , [14446-24-3] , [59839-23-5] , [63905-73-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.99 1.73 -44.79 3 2 1 37 150.201 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
PUBCHEM_PATENT_ID EP0317292A2; EP0317292B1; EP0517345A1; EP0517345B1; US5041423 IBM Patent Data
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US6150526 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 7800 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 7800 0.65 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.