UCSF

ZINC27864358

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2009 15 Yes

Popular Name: 2-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine 2-(7,8-dichloro-3,4-dihydro-1H-i…

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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) 1.80 3.04 -4.01 2 2 0 29 245.153 2 ↓
Mid Mid (pH 6-8) 1.80 5.71 -122.5 4 2 2 32 247.169 2 ↓

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 2000 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 2000 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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