UCSF

ZINC28098746

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 12 Yes

Popular Name: 4-(methylamino)benzene-1-sulfonamide 4-(methylamino)benzene-1-sulfona…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16891-79-5 , 860222-91-9

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) 0.49 -1.74 -10.46 3 4 0 72 186.236 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 149 - 151 Enamine Building Blocks
MP 149...151 Enamine Building Blocks
MP 214 - 216 Enamine Building Blocks
MP 214...216 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 37 0.87 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 240 0.77 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 240 0.77 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 37 0.87 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 240 0.77 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 37 0.87 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% )