UCSF

ZINC45300748

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 14 Yes

Popular Name: 1-cyclohexyl-4-ethyl-piperazine 1-cyclohexyl-4-ethyl-piperazine

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) 2.52 5.93 -30.27 1 2 1 8 197.346 2 ↓
Hi High (pH 8-9.5) 2.52 3.51 -0.85 0 2 0 6 196.338 2 ↓
Hi High (pH 8-9.5) 2.52 5.78 -30.85 1 2 1 8 197.346 2 ↓

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 64 0.72 Binding ≤ 10μM
SGMR1-6-E Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic Eukaryotes 62 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 64.4 0.72 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 62.4 0.72 Binding ≤ 1μM
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 64.4 0.72 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 62.4 0.72 Binding ≤ 10μM

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