UCSF

ZINC28564707

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 14 Yes

Popular Name: DNC005930 DNC005930

Find On: PubMed — Wikipedia — Google

CAS Number: 803728-11-2

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) 1.77 1.65 -41.65 1 3 -1 58 220.22 2 ↓
Mid Mid (pH 6-8) 1.77 0.97 -10.52 2 3 0 60 221.228 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-6-E Carbonic Anhydrase I (cluster #6 Of 12), Eukaryotic Eukaryotes 952 0.60 Binding ≤ 10μM
CAH2-3-E Carbonic Anhydrase II (cluster #3 Of 15), Eukaryotic Eukaryotes 348 0.65 Binding ≤ 10μM
CAH5A-9-E Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic Eukaryotes 128 0.69 Binding ≤ 10μM
CAH9-9-E Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 952 0.60 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 348 0.65 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 250 0.66 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 128 0.69 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 952 0.60 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 348 0.65 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 250 0.66 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 128 0.69 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% )

No pre-computed analogs available. Try a structural similarity search.