UCSF

ZINC13684145

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 Yes

Popular Name: 5-[(4-tert-butylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide 5-[(4-tert-butylphenyl)sulfonyla…

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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) 2.11 -0.9 -44.34 2 8 -1 134 375.477 5 ↓
Mid Mid (pH 6-8) 2.11 -0.42 -102.37 1 8 -2 132 374.469 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 338 0.39 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 15 0.48 Binding ≤ 10μM
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 12 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 12 0.48 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 338 0.39 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 15 0.48 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 12 0.48 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 338 0.39 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 15 0.48 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

Rings

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

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