UCSF

ZINC00404337

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 11 Yes

Popular Name: 5-Chloro-2-hydroxybenzoic acid 5-Chloro-2-hydroxybenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 321-14-2 , N/A

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) 2.52 -0.8 -49.51 1 3 -1 60 171.559 1 ↓

Vendor Notes

Note Type Comments Provided By
mp 166 - 168 MolMall (formerly Molecular Diversity Preservation International)
MP 171 - 172 Enamine Building Blocks
MP 171-172° Oakwood Chemical
MP 171...172 Enamine Building Blocks
Melting_Point 172-176? Alfa-Aesar
Melting_Point 172-176° Alfa-Aesar
MP 173 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% APIChem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 4160 0.68 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 720 0.78 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 720 0.78 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 4070 0.69 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1270 0.75 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% )