UCSF

ZINC00056588

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

Popular Name: Methyl 2-(aminosulfonyl)benzoate Methyl 2-(aminosulfonyl)benzoate

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CAS Number: 57683-71-3

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) 0.42 0.75 -13.43 2 5 0 86 215.23 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 123-125? Alfa-Aesar
Melting_Point 123-125° Alfa-Aesar
MP 124 TCI
MP 126 - 128 Enamine Building Blocks
MP 126...128 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 420 0.64 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 680 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 420 0.64 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 680 0.62 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 420 0.64 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 680 0.62 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% )