UCSF

ZINC29570796

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 27 Yes

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

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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) 4.82 9.02 -42.44 2 4 1 43 376.561 5 ↓
Hi High (pH 8-9.5) 4.82 6.82 -7.59 1 4 0 42 375.553 5 ↓

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 136 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 136 0.36 Binding ≤ 1μM
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 136 0.36 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% )