UCSF

ZINC03643214

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2004 33 No

Popular Name: 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid 1-[2-[bis[4-(trifluoromethyl)phe…

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CAS Number: 110283-66-4

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) 5.13 14.8 -62.14 1 4 0 54 473.413 9 ↓

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 260 0.28 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
SCN2A-3-E Sodium Channel Protein Type II Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
Z50597-4-O Rattus Norvegicus (cluster #4 Of 5), Other Other 340 0.27 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A1_HUMAN P30531 GABA Transporter 1, Human 260 0.28 Binding ≤ 1μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 440 0.27 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 340 0.27 Binding ≤ 1μM
SC6A1_HUMAN P30531 GABA Transporter 1, Human 260 0.28 Binding ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 440 0.27 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 340 0.27 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10000 0.21 Functional ≤ 10μM
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 10000 0.21 Functional ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 10000 0.21 Functional ≤ 10μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 10000 0.21 Functional ≤ 10μM
SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 10000 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.