UCSF

ZINC42805235

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 4th, 2010 47 No

Popular Name: O-methyldauricine O-methyldauricine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2202-17-7 , [2202-17-7]

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) 6.29 17.85 -112.18 2 8 2 64 640.821 11 ↓
Hi High (pH 8-9.5) 6.29 14.08 -17.85 0 8 0 62 638.805 11 ↓
Mid Mid (pH 6-8) 6.29 15.95 -58.34 1 8 1 63 639.813 11 ↓
Mid Mid (pH 6-8) 6.29 15.97 -52.7 1 8 1 63 639.813 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 5800 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 5800 0.16 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% )