UCSF

ZINC03874012

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 11 Yes

Popular Name: 3-Aminobenzenesulfonamide 3-Aminobenzenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 80-21-7 , 98-18-0 , [98-18-0]

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) -0.32 -2.67 -10.37 4 4 0 86 172.209 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 139 - 140 Acros Organics
Melting_Point 139-142? Alfa-Aesar
Melting_Point 139-142° Alfa-Aesar
MP 14 - 15 Enamine Building Blocks
MP 14...15 Enamine Building Blocks
MP 141-143° Oakwood Chemical
MP 142 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with wate Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 125 0.88 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4800 0.68 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 240 0.84 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 2200 0.72 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 238 0.84 Binding ≤ 10μM
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 170 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH_METTE P40881 Carbonic Anhydrase, Mette 170 0.86 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 240 0.84 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 238 0.84 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 125 0.88 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1240 0.75 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 240 0.84 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 2200 0.72 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 2200 0.72 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 238 0.84 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 125 0.88 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 4800 0.68 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
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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

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