UCSF

ZINC26289420

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 5th, 2009 13 Yes

Popular Name: 6-hydroxynicotine 6-hydroxynicotine

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CAS Number: 3220-56-2

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) 0.76 3.44 -57.48 2 3 1 37 179.243 1 ↓

Vendor Notes

Note Type Comments Provided By
Patent Database Links WO2008124749 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 1072 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 1072 0.64 Binding ≤ 10μM

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