UCSF

ZINC01683675

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 11 No

Popular Name: 1-Phenyl-1,2-propanedione 1-Phenyl-1,2-propanedione

Find On: PubMed — Wikipedia — Google

CAS Numbers: 579-07-7 , 7/7/579 , [579-07-7]

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) 1.01 4.9 -4.45 0 2 0 34 148.161 2 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 103 - 105 (p=14 torr) Acros Organics
BP 217 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
UniProt Database Links DHRS2_HUMAN; SPRE_MERUN ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 5270 0.67 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 1840 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 5270 0.67 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 4930 0.68 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 1840 0.73 Binding ≤ 10μM

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