UCSF

ZINC13492313

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 14 Yes

Popular Name: (3S)-3-(prop-2-ynylamino)indan-4-ol (3S)-3-(prop-2-ynylamino)indan-4-ol

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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) 2.04 2.93 -5.68 2 2 0 32 187.242 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 1300 0.59 Binding ≤ 10μM
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 1300 0.59 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 2100 0.57 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% )