UCSF

ZINC64549766

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 27 Yes

Popular Name: 8-acetyl-7-[2-(1-adamantyl)ethoxy]chromen-2-one 8-acetyl-7-[2-(1-adamantyl)ethox…

Find On: PubMed — Wikipedia — Google

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) 5.08 12.36 -18.73 0 4 0 57 366.457 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 64 0.37 Binding ≤ 10μM
Q43570-1-E Zn Finger Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 63.9 0.37 Binding ≤ 1μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 31.5 0.39 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 63.9 0.37 Binding ≤ 10μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 31.5 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.