UCSF

ZINC00407042

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 12 Yes

Popular Name: 3-Chloro-4-hydroxyphenylacetic acid 3-Chloro-4-hydroxyphenylacetic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 187-83-7 , 33697-81-3 , [33697-81-3]

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) 1.75 2.62 -44.68 1 3 -1 60 185.586 2 ↓

Vendor Notes

Note Type Comments Provided By
M.P 108-110 °C Indofine
MP 109 TCI
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 8600 0.59 Binding ≤ 10μM
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 1120 0.69 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 1080 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1080 0.70 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 1120 0.69 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8600 0.59 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% )