UCSF

ZINC00000071

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: Benzarone Benzarone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1477-19-6 , [1477-19-6]

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) 3.96 0.72 -9.64 1 3 0 50 266.296 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22AC_HUMAN Q96S37 Solute Carrier Family 22 Member 12, Human 2800 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Organic anion transport

Rings

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

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