UCSF

ZINC13760651

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: N-[(4-methoxyphenyl)methyl]-2-(5-nitro-1H-indol-3-yl)-2-oxo-acetamide N-[(4-methoxyphenyl)methyl]-2-(5…

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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) 2.11 6.47 -15.3 2 8 0 117 353.334 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 42 0.40 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1645 0.31 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 137 0.37 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 126 0.37 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 42 0.40 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 126 0.37 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 53 0.39 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 42 0.40 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 53 0.39 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 53 0.39 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 137 0.37 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 53 0.39 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 126 0.37 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 53 0.39 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 137 0.37 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 126 0.37 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 126 0.37 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 53 0.39 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 53 0.39 Binding ≤ 10μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 42 0.40 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 53 0.39 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 1645 0.31 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 137 0.37 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 53 0.39 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 53 0.39 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 126 0.37 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 53 0.39 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 137 0.37 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 126 0.37 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 53 0.39 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 126 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport

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