UCSF

ZINC13727758

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 9 Yes

Popular Name: 2-Butanamine, N-methyl-N-2-propynyl-, hydrochloride; LS-45590; N-(2-Butyl)-N-methylpropargylamine hydrochloride; N-Methyl-N-2-propynyl-2-butanamine hydrochloride 2-Butanamine, N-methyl-N-2-propy…

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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) 1.71 3.87 -2.36 0 1 0 3 125.215 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-5-E Monoamine Oxidase A (cluster #5 Of 8), Eukaryotic Eukaryotes 490 0.98 Binding ≤ 10μM
AOFB-5-E Monoamine Oxidase B (cluster #5 Of 8), Eukaryotic Eukaryotes 490 0.98 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 490 0.98 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 490 0.98 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 490 0.98 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 1400 0.91 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% )