UCSF

ZINC00526228

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 16 No

Popular Name: (-)-7R:9S-Caulophylline methiodide; (-)-Caulophylline methyl iodide; Cytisinium, N,N-dimethyl-, iodide; LS-59101 (-)-7R:9S-Caulophylline methiodi…

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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) -3.11 2.94 -46.88 0 3 1 22 219.308 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 37 0.65 Functional ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 41 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 37 0.65 Functional ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 41 0.65 Functional ≤ 10μM

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