UCSF

ZINC12336348

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2008 13 Yes

Popular Name: (1-phenyl-1H-1,2,3-triazol-4-yl)methanamine (1-phenyl-1H-1,2,3-triazol-4-yl)…

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CAS Numbers: 1384431-41-7 , 886361-75-7 , N/A

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) 0.55 2.35 -49.32 3 4 1 58 175.215 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 209 - 211 Enamine Building Blocks
MP 209...211 Enamine Building Blocks
melting_point 78 - 80 KeyOrganics
MP 78-80° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 970 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 970 0.65 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 970 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Metabolism of serotonin
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Norepinephrine Neurotransmitter Release Cycle

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

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