UCSF

ZINC34064128

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 10th, 2009 22 Yes

Popular Name: [(2R)-1,4-dibenzylpiperazin-2-yl]methanol [(2R)-1,4-dibenzylpiperazin-2-yl…

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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) 2.39 6.44 -32.1 2 3 1 28 297.422 5 ↓
Mid Mid (pH 6-8) 2.39 6.5 -41.45 2 3 1 28 297.422 5 ↓
Mid Mid (pH 6-8) 2.39 4.14 -6.28 1 3 0 27 296.414 5 ↓

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 38 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 38 0.47 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 38 0.47 Binding ≤ 10μM

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