UCSF

ZINC00090067

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

Popular Name: 4-ethyl-7-hydroxy-2H-chromen-2-one 4-ethyl-7-hydroxy-2H-chromen-2-one

Find On: PubMed — Wikipedia — Google

CAS Numbers: 64231-10-3 , [64231-10-3]

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) 2.35 0.78 -11.6 1 3 0 50 190.198 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 176 - 178 Enamine Building Blocks
MP 176...178 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-2-E Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 100 0.70 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 100 0.70 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Synthesis of very long-chain fatty acyl-CoAs

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

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