UCSF

ZINC19359858

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 23 Yes

Popular Name: 1-(3-phenylpropyl)-4-(p-tolylmethyl)piperazine 1-(3-phenylpropyl)-4-(p-tolylmet…

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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) 4.40 11.82 -38.46 1 2 1 8 309.477 6 ↓
Mid Mid (pH 6-8) 4.40 11.84 -36.2 1 2 1 8 309.477 6 ↓
Mid Mid (pH 6-8) 4.40 9.52 -3.62 0 2 0 6 308.469 6 ↓

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 1 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 1.17 0.54 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 1.17 0.54 Binding ≤ 10μM

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

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