UCSF

ZINC01489070

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2004 27 Yes

Popular Name: 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine 3-(5-Methylisoxazol-3-yl)-6-[(1-…

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CAS Numbers: 215874-86-5 , 96424-68-9

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) 2.00 1.95 -23.29 0 10 0 109 362.353 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 97% Fluorochem

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 1 0.47 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.88 0.47 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.58 0.48 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.61 0.48 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.66 0.48 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.58 0.48 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.58 0.48 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 0.88 0.47 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 0.58 0.48 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 0.61 0.48 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 0.66 0.48 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.58 0.48 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 0.58 0.48 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% )