UCSF

ZINC29210475

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 11th, 2009 14 Yes

Popular Name: (2S)-1-(4-methylindolin-5-yl)propan-2-amine (2S)-1-(4-methylindolin-5-yl)pro…

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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) 1.53 3.55 -41.32 4 2 1 40 191.298 2 ↓

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 800 0.61 Binding ≤ 10μM
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 380 0.64 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 750 0.61 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 800 0.61 Binding ≤ 1μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 800 0.61 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 380 0.64 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 800 0.61 Binding ≤ 10μM
AOFB_RAT P19643 Monoamine Oxidase B, Rat 800 0.61 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 380 0.64 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 9000 0.50 Functional ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 750 0.61 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Na+/Cl- dependent neurotransmitter transporters

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