UCSF

ZINC13686369

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 17 Yes

Popular Name: DNC005131 DNC005131

Find On: PubMed — Wikipedia — Google

CAS Number: 74124-93-9

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) -0.09 -0.26 -15.22 3 5 0 89 254.311 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 7 0.67 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 675 0.51 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.66 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 290 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 7.1 0.67 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1 0.74 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 290 0.54 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 10 0.66 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 5.4 0.68 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 675 0.51 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2510 0.46 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1 0.74 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 290 0.54 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 10 0.66 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 5.4 0.68 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 675 0.51 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.