UCSF

ZINC02571868

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 13 No

Popular Name: 4-Isothiocyanatobenzenesulfonamide 4-Isothiocyanatobenzenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51908-29-3 , [51908-29-3]

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) 2.00 0.09 -10.05 2 4 0 73 214.271 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 210-212° Matrix Scientific
Warnings IRRITANT Matrix Scientific

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 5000 0.57 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 185 0.73 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 300 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 185 0.73 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 300 0.70 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 5000 0.57 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 185 0.73 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 300 0.70 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% )