UCSF

ZINC19537327

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2008 21 Yes

Popular Name: 1-benzyl-4-[(4-chlorophenyl)methyl]piperazine 1-benzyl-4-[(4-chlorophenyl)meth…

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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) 3.71 9.84 -40.59 1 2 1 8 301.841 4 ↓
Mid Mid (pH 6-8) 3.71 9.91 -38.81 1 2 1 8 301.841 4 ↓
Mid Mid (pH 6-8) 3.71 7.53 -3.2 0 2 0 6 300.833 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 1 0.60 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 187 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 187 0.45 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1.4 0.59 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 187 0.45 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1.4 0.59 Binding ≤ 10μM

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