UCSF

ZINC19852842

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2008 19 Yes

Popular Name: 3-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-amine 3-[4-(3-phenylpropyl)piperazin-1…

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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) 1.63 6.3 -93.39 4 3 2 35 263.429 7 ↓
Hi High (pH 8-9.5) 1.63 3.98 -44.65 3 3 1 34 262.421 7 ↓
Mid Mid (pH 6-8) 1.63 6.31 -106.96 4 3 2 35 263.429 7 ↓

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 181 0.50 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 2000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 181 0.50 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 2000 0.42 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 181 0.50 Binding ≤ 10μM

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