UCSF

ZINC13559595

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 19 Yes

Popular Name: 2-Benzoylimino-3-methyl-delta(sup 4)-1,3,4-thiadiazoline-5-sulfonamide; 5-Benzoylimino-4-methyl-delta(sup 2)-1,3,4-thiadiazoline-2-sulfonamide; BRN 0296630; Benzamide, N-(4-methyl-2-sulfamoyl-delta(sup 2)-1,3,4-thiadiazolin-5-ylidene)-; LS-27263 2-Benzoylimino-3-methyl-delta(su…

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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) 1.52 -1.07 -13.76 2 7 0 107 298.349 2 ↓
Mid Mid (pH 6-8) 1.52 -0.96 -21.71 2 7 0 106 298.349 2 ↓
Mid Mid (pH 6-8) 1.52 -0.42 -24.61 2 7 0 106 298.349 2 ↓

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 850 0.45 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 17 0.57 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 174 0.50 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 83 0.52 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 83 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 850 0.45 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 17 0.57 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 174 0.50 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 83 0.52 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 83 0.52 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 850 0.45 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 17 0.57 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 174 0.50 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 83 0.52 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 83 0.52 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% )