UCSF

ZINC13796168

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 Yes

Popular Name: tert-butyl tert-butyl

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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) 2.66 10.62 -53.19 2 8 1 84 430.504 3 ↓
Mid Mid (pH 6-8) 2.66 9.25 -13.57 1 8 0 80 429.496 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 3 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 3.45 0.38 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 3.45 0.38 Binding ≤ 10μM

Rings

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

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