UCSF

ZINC44417235

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 23 No

Popular Name: 5-[(dodecylamino)methyl]-2-methoxy-phenol 5-[(dodecylamino)methyl]-2-metho…

Find On: PubMed — Wikipedia — Google

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) 6.32 10.18 -45.38 3 3 1 46 322.513 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 8710 0.31 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2692 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S6A13_MOUSE P31649 GABA Transporter 3, Mouse 2691.5348 0.34 Binding ≤ 10μM
S6A11_MOUSE P31650 GABA Transporter 4, Mouse 8709.6359 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters
Reuptake of GABA

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