UCSF

ZINC01534967

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 26 No

Popular Name: NNC711 NNC711

Find On: PubMed — Wikipedia — Google

CAS Numbers: 145645-62-1 , [145645-62-1]

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) 3.26 12.56 -58.35 1 5 0 66 350.418 7 ↓

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 180 0.36 Binding ≤ 10μM
S6A12-2-E Betaine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.36 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.36 Binding ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 148 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S6A12_RAT P48056 Betaine Transporter, Rat 3.7 0.45 Binding ≤ 1μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 3.7 0.45 Binding ≤ 1μM
SC6A1_MOUSE P31648 GABA Transporter 1, Mouse 147.910839 0.37 Binding ≤ 1μM
S6A13_RAT P31646 GABA Transporter 2, Rat 3.7 0.45 Binding ≤ 1μM
S6A11_RAT P31647 GABA Transporter 3, Rat 3.7 0.45 Binding ≤ 1μM
S6A12_RAT P48056 Betaine Transporter, Rat 3.7 0.45 Binding ≤ 10μM
SC6A1_MOUSE P31648 GABA Transporter 1, Mouse 147.910839 0.37 Binding ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 3.7 0.45 Binding ≤ 10μM
S6A13_RAT P31646 GABA Transporter 2, Rat 3.7 0.45 Binding ≤ 10μM
S6A11_RAT P31647 GABA Transporter 3, Rat 3.7 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amino acid transport across the plasma membrane
Na+/Cl- dependent neurotransmitter transporters
Reuptake of GABA

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

No pre-computed analogs available. Try a structural similarity search.