UCSF

ZINC03995954

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 37 Yes

Popular Name: DNC001347 DNC001347

Find On: PubMed — Wikipedia — Google

CAS Number: 157604-55-2

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) 5.36 13.22 -53.24 1 7 0 82 505.611 11 ↓

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 5000 0.20 Binding ≤ 10μM
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5129 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S6A11_HUMAN P48066 GABA Transporter 3, Human 10000 0.19 Binding ≤ 10μM
S6A13_MOUSE P31649 GABA Transporter 3, Mouse 5128.61384 0.20 Binding ≤ 10μM
S6A11_MOUSE P31650 GABA Transporter 4, Mouse 1548.81662 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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