UCSF

ZINC01999670

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 11 Yes

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

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CAS Numbers: 1612-65-3 , 53112-33-7 , [53112-33-7]

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) 1.73 1.36 -35.17 1 1 1 4 148.229 0 ↓

Vendor Notes

Note Type Comments Provided By
bp 103 - 105 (p=13 torr) MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 1000 0.76 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 1000 0.76 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 1000 0.76 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 2700 0.71 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

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