UCSF

ZINC49072985

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 20 Yes

Popular Name: 1-phenethyl-4-(3-pyridyl)piperazine 1-phenethyl-4-(3-pyridyl)piperazine

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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) 2.66 9.38 -45.61 1 3 1 21 268.384 4 ↓
Mid Mid (pH 6-8) 2.66 7.16 -5.62 0 3 0 19 267.376 4 ↓
Lo Low (pH 4.5-6) 2.66 9.83 -92.55 2 3 2 22 269.392 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 97 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 97.2 0.49 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 97.2 0.49 Binding ≤ 10μM

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

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