UCSF

ZINC13799980

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 26 No

Popular Name: (3S)-1-[2-[bis(3-methyl-2-thienyl)methyleneamino]oxyethyl]piperidine-3-carboxylic (3S)-1-[2-[bis(3-methyl-2-thieny…

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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) 4.00 11.7 -52.19 1 5 0 66 392.546 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0858339A1; WO1997017073A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A1_RAT P23978 GABA Transporter 1, Rat 41 0.40 Binding ≤ 1μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 41 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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