UCSF

ZINC13517589

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 16 Yes

Popular Name: 3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride 3-(Fluoromethyl)-1,2,3,4-tetrahy…

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CAS Number: 780820-69-1

Other Names:

MFCD08272045

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) 0.44 -0.92 -11.18 3 4 0 72 244.291 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 72 0.62 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 150 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 72 0.62 Binding ≤ 1μM
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 660 0.54 Binding ≤ 1μM
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 72 0.62 Binding ≤ 10μM
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 660 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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

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