UCSF

ZINC00002181

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 Yes

Popular Name: Tioxolone Tioxolone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4991-65-5 , [4991-65-5]

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) 1.42 2.21 -8.19 1 3 0 50 168.173 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 158 TCI
MP 158 - 160 Enamine Building Blocks
MP 158...160 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
biological_use Antifungal agent IBScreen Bioactives
biological_use Antiseborrheic IBScreen Bioactives IBScreen Bioactives
Therapy antiseborrhoic SMDC Pharmakon
Target Carbonic Anhydrase Selleck Chemicals
biological_use Keratolytic IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 1770 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1770 0.73 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Reversible hydration of carbon dioxide

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

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