UCSF

ZINC14947470

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 34 No

Popular Name: N-(2-fluoro-4-sulfamoyl-phenyl)-3-[3-[(2-fluoro-4-sulfamoyl-phenyl)amino]-3-oxo-propyl]disulfanyl-pr N-(2-fluoro-4-sulfamoyl-phenyl)-…

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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) 1.06 0.99 -23.58 6 10 0 179 554.644 11 ↓

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 69 0.29 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 64 0.30 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 79 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 69 0.29 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 64 0.30 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 79 0.29 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 69 0.29 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 64 0.30 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 79 0.29 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
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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