UCSF

ZINC66074473

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 39 No

Popular Name: 1-ethyl-3-[6-methyl-3-[4-[1-(3,3,3-trifluoro-2,2-dimethyl-propanoyl)-4-piperidyl]piperazine-1-carbon 1-ethyl-3-[6-methyl-3-[4-[1-(3,3…

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) 3.95 8.32 -21.03 2 8 0 85 567.678 6 ↓
Mid Mid (pH 6-8) 3.95 10.48 -69.32 3 8 1 86 568.686 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.26 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.25 Binding ≤ 10μM
Q1HEC0-1-E Acetyl-Coenzyme A Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.27 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 58 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 192 0.24 Binding ≤ 1μM
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 32 0.27 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 58 0.26 Binding ≤ 1μM
Q1HEC0_RAT Q1HEC0 Acetyl-Coenzyme A Carboxylase 2, Rat 32 0.27 Binding ≤ 1μM
ACACA_HUMAN Q13085 Acetyl-CoA Carboxylase 1, Human 192 0.24 Binding ≤ 10μM
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 32 0.27 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 58 0.26 Binding ≤ 10μM
Q1HEC0_RAT Q1HEC0 Acetyl-Coenzyme A Carboxylase 2, Rat 32 0.27 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 370 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Biotin transport and metabolism
ChREBP activates metabolic gene expression
Defective HLCS causes multiple carboxylase deficiency
Fatty Acyl-CoA Biosynthesis
Import of palmitoyl-CoA into the mitochondrial matrix

Rings

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

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