UCSF

ZINC20221581

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2008 13 Yes

Popular Name: 2-(phenoxymethyl)pyrrolidine 2-(phenoxymethyl)pyrrolidine

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CAS Numbers: 174213-76-4 , 383127-73-9

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) 2.17 4.97 -36.33 2 2 1 26 178.255 3 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID EP1001933A1; US5472958; WO1999006367A1; WO1999065451A2; WO2000010973A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 195 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 195 0.72 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 195 0.72 Binding ≤ 10μM

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