UCSF

ZINC05682772

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2006 30 Yes

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) 6.31 0.69 -34.98 2 2 1 24 400.586 9

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 5050 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 1940 0.27 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% )