UCSF

ZINC02034880

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 5th, 2005 8 Yes

Popular Name: 3-Ethylpyridine 3-Ethylpyridine

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CAS Numbers: 536-78-7 , [536-78-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.62 4.15 -3.69 0 1 0 13 107.156 1 ↓
Lo Low (pH 4.5-6) 1.62 4.43 -29.27 1 1 1 14 108.164 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 77 - -75 Enamine Building Blocks
MP 77...-75 Enamine Building Blocks
Melting_Point 77? Alfa-Aesar
Melting_Point 77° Alfa-Aesar
BP 165 TCI
Boiling_Point 165-166? Alfa-Aesar
Boiling_Point 165-166° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-4-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 9500 0.88 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 9500 0.88 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 9500 0.88 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 9500 0.88 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 9500 0.88 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 9500 0.88 Binding ≤ 10μM

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