UCSF

ZINC66165914

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 27 Yes

Popular Name: 1-[(1S,4R,5S)-8-(4,4-diphenylbut-3-enyl)-8-azabicyclo[3.2.1]octan-4-yl]ethanone 1-[(1S,4R,5S)-8-(4,4-diphenylbut…

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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) 4.76 15.18 -35.7 1 2 1 22 360.521 6 ↓
Hi High (pH 8-9.5) 4.76 14.19 -7.77 0 2 0 20 359.513 6 ↓

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 2754 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A1_HUMAN P30531 GABA Transporter 1, Human 2754.2287 0.29 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.