UCSF

ZINC22012325

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 27 Yes

Popular Name: 1-(3,4-Dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochloride 1-(3,4-Dimethoxyphenethyl)-4-(3-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 165377-44-6 , [165377-44-6]

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) 4.01 11.07 -45.98 1 4 1 26 369.529 9 ↓
Hi High (pH 8-9.5) 4.01 8.76 -7.53 0 4 0 25 368.521 9 ↓
Mid Mid (pH 6-8) 4.01 11.13 -44.47 1 4 1 26 369.529 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 1.72 0.45 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 4.4 0.43 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 1.72 0.45 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 4.4 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cholesterol biosynthesis

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