UCSF

ZINC66156511

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 26 Yes

Popular Name: (3R)-1-[(E)-4-(2-bromophenyl)-4-phenyl-but-3-enyl]piperidine-3-carboxylic (3R)-1-[(E)-4-(2-bromophenyl)-4-…

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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) 4.84 14.92 -48.72 1 3 0 45 414.343 6 ↓
Hi High (pH 8-9.5) 4.84 12.7 -47.25 0 3 -1 43 413.335 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 200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A1_HUMAN P30531 GABA Transporter 1, Human 199.526231 0.36 Binding ≤ 1μM
SC6A1_HUMAN P30531 GABA Transporter 1, Human 199.526231 0.36 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.