UCSF

ZINC13835659

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 24 No

Popular Name: (2S)-3-(1H-imidazol-4-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic (2S)-3-(1H-imidazol-4-yl)-2-[(4-…

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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) -2.15 2.82 -77.96 6 9 0 154 369.428 8 ↓
Mid Mid (pH 6-8) -2.15 2.73 -78.29 6 9 0 154 369.428 8 ↓
Mid Mid (pH 6-8) -2.15 2.3 -61.11 5 9 -1 153 368.42 8 ↓

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 32 0.44 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 15 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 32 0.44 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.48 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 15 0.46 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 32 0.44 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.48 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 15 0.46 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% )