UCSF

ZINC01088182

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 15 Yes

Popular Name: 2,4-Dichloro-5-sulfamoylbenzoic acid 2,4-Dichloro-5-sulfamoylbenzoic …

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CAS Numbers: 2736-23-4 , [2736-23-4]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.42 0.95 -46.18 2 5 -1 100 269.085 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 230 - 232 Enamine Building Blocks
Melting_Point 230-232? dec. Alfa-Aesar
Melting_Point 230-232° dec. Alfa-Aesar
MP 230...232 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem

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 320 0.61 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 300 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 430 0.59 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 380 0.60 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 3200 0.51 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 380 0.60 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% )