UCSF

ZINC02562448

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 16 Yes

Popular Name: 8-Acetyl-7-methoxy-2H-chromen-2-one 8-Acetyl-7-methoxy-2H-chromen-2-one

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CAS Number: 89019-07-8

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) 1.87 5.85 -19.11 0 4 0 57 218.208 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 116.3-117.6o C Indofine
M.P 117-127 C Indofine
SOLUBILITY Soluble in Chloroform:Ethylacetate (9.5:0.5)Single spot Indofine

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 78 0.62 Binding ≤ 10μM
Q43570-1-E Zn Finger Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 61 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 78.3 0.62 Binding ≤ 1μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 60.9 0.63 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 78.3 0.62 Binding ≤ 10μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 60.9 0.63 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.