UCSF

ZINC27556078

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 11 Yes

Popular Name: 8-Chloro-1,2,3,4-tetrahydroisoquinoline 8-Chloro-1,2,3,4-tetrahydroisoqu…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 61563-33-5 , 75416-50-1 , [75416-50-1]

Download: MOL2 SDF SMILES Flexibase

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) 2.12 3.59 -3.38 1 1 0 12 167.639 0 ↓
Lo Low (pH 4.5-6) 2.12 4.98 -41.41 2 1 1 17 168.647 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 30 0.96 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 200 0.85 Binding ≤ 1μM
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 200 0.85 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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