UCSF

ZINC00330150

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 Yes

Popular Name: Benzenesulfonamide Benzenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1998/10/2 , 4563-33-1 , 98-10-2 , [98-10-2]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.63 -0.55 -9.86 2 3 0 60 157.194 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 149-152° Oakwood Chemical
MP 150 - 152 Enamine Building Blocks
MP 150...152 Enamine Building Blocks
Mp [°C] 151 - 153 Acros Organics
Melting_Point 151-154? Alfa-Aesar
Melting_Point 151-154° Alfa-Aesar
MP 154 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
PUBCHEM_PATENT_ID WO1997023212A1 IBM Patent Data
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 3300 0.77 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 2000 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2000 0.80 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2000 0.80 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.