UCSF

ZINC26381342

Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 16 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) 2.65 7.09 -44.71 1 2 1 14 228.262 3
Hi High (pH 8-9.5) 2.65 4.62 -7 0 2 0 12 227.254 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5472958 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 69 0.63 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 69 0.63 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 69 0.63 Binding ≤ 10μM

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