UCSF

ZINC64548329

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 Yes

Popular Name: diethyl diethyl

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) 4.17 14.28 -16.35 0 8 0 82 463.534 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DGAT1-1-E Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.26 Binding ≤ 10μM
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3250 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGAT1_HUMAN O75907 Diacylglycerol O-acyltransferase 1, Human 620 0.26 Binding ≤ 1μM
SOAT1_HUMAN P35610 Acyl Coenzyme A:cholesterol Acyltransferase 1, Human 3250 0.23 Binding ≤ 10μM
DGAT1_HUMAN O75907 Diacylglycerol O-acyltransferase 1, Human 620 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
Triglyceride Biosynthesis

Rings

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

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