UCSF

ZINC29234240

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 11th, 2009 18 Yes

Popular Name: (4S)-2-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline (4S)-2-ethyl-4-phenyl-3,4-dihydr…

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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) 3.50 10.79 -37.6 1 1 1 4 238.354 2 ↓
Mid Mid (pH 6-8) 3.50 8.41 -2.89 0 1 0 3 237.346 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.58 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 170 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 36.4 0.58 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 5.6 0.64 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 170 0.53 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 36.4 0.58 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 5.6 0.64 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 170 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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