UCSF

ZINC26471377

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 26 No

Popular Name: 3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridyl)-1H-indol-5-amine 3-[[(2S)-1-methylpyrrolidin-2-yl…

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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) 3.67 10.96 -42.9 3 7 1 91 352.418 5 ↓

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 9600 0.27 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRG3-2-E GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
GBRT-2-E GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 9549.92586 0.27 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 9549.92586 0.27 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% )

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