UCSF

ZINC53275068

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 14 Yes

Popular Name: (R)-2,3-Dihydro-N-methyl-N-2-propynyl-1H-inden-1-amine (R)-2,3-Dihydro-N-methyl-N-2-pro…

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CAS Number: 124192-87-6

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) 2.35 6.34 -3.7 0 1 0 3 185.27 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.65e-02 g/l DrugBank-experimental

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 4900 0.53 Binding ≤ 10μM
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 3 0.85 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 10 0.80 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 600 0.62 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 4900 0.53 Binding ≤ 10μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 3 0.85 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 600 0.62 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 10 0.80 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.