UCSF

ZINC64539057

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 42 No

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

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) 7.14 15.89 -17.76 2 8 0 110 558.638 6 ↓
Mid Mid (pH 6-8) 7.14 16.34 -44.31 3 8 1 111 559.646 6 ↓
Lo Low (pH 4.5-6) 7.14 16.79 -76.81 4 8 2 112 560.654 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 30 0.25 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 124 0.23 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 100 0.23 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 30 0.25 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 30 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 30 0.25 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 124 0.23 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 100 0.23 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 100 0.23 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 100 0.23 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 30 0.25 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 124 0.23 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 100 0.23 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 100 0.23 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 100 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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