UCSF

ZINC13745389

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 26 Yes

Popular Name: (2S,3R,11bR)-3-isobutyl-9,10-dimethoxy-2-propyl-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ol (2S,3R,11bR)-3-isobutyl-9,10-dim…

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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) 4.56 8.99 -41.35 2 4 1 43 362.534 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 84 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 84 0.38 Binding ≤ 1μM
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 84 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine Neurotransmitter Release Cycle
Na+/Cl- dependent neurotransmitter transporters
Norepinephrine Neurotransmitter Release Cycle
Serotonin Neurotransmitter Release Cycle

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