UCSF

ZINC44418321

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 21 No

Popular Name: 3-[(dodecylamino)methyl]phenol 3-[(dodecylamino)methyl]phenol

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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) 6.47 10.19 -42.36 3 2 1 37 292.487 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5623 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S6A13_MOUSE P31649 GABA Transporter 3, Mouse 5623.41325 0.35 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% )