UCSF

ZINC66157224

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 27 No

Popular Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydrop [(2R,3S,4S,5R,6R)-3,4,5-trihydro…

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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) -4.78 -18.84 -17.9 9 14 0 239 421.377 6 ↓
Hi High (pH 8-9.5) -4.78 -18.35 -48.69 8 14 -1 236 420.369 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 8750 0.26 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 138 0.36 Binding ≤ 10μM
CAH2-10-E Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic Eukaryotes 513 0.33 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 497 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 513 0.33 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 497 0.33 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 138 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 8750 0.26 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 513 0.33 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 497 0.33 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 138 0.36 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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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