UCSF

ZINC01428347

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 6th, 2005 15 Yes

Popular Name: 1-Methyl-4-phenylpiperidine-4-carbonitrile hydrochloride 1-Methyl-4-phenylpiperidine-4-ca…

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CAS Numbers: , 10469-25-7 , 3627-62-1 , [10469-25-7]

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) 2.19 7.88 -43.45 1 2 1 28 201.293 1 ↓
Hi High (pH 8-9.5) 2.19 5.46 -5.88 0 2 0 27 200.285 1 ↓

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 113 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 113 0.65 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 113 0.65 Binding ≤ 10μM

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