UCSF

ZINC52634790

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2010 13 Yes

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) 0.89 4.39 -42.18 2 3 1 33 176.243 1
Hi High (pH 8-9.5) 0.89 3.1 -5.42 1 3 0 28 175.235 1
Mid Mid (pH 6-8) 0.89 4.79 -89.42 3 3 2 34 177.251 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 980 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 980 0.65 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 980 0.65 Binding ≤ 10μM

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