UCSF

ZINC03830882

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 36 No

Popular Name: Gallamine triethiodide Gallamine triethiodide

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CAS Numbers: 153-76-4, 65-29-2 , 65-29-2 , 65-29-2, 153-76-4 [gallamine] , [65-29-2]

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) -5.35 19.65 -140.15 0 6 3 28 510.828 21 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.65e-06 g/l DrugBank-approved
Therapy M2 muscarinic acetylcholine receptor antagonist; muscle relaxant SMDC Iconix
therap muscle relaxant (skeletal) MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 130 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_PIG P06199 Muscarinic Acetylcholine Receptor M2, Pig 130 0.27 Binding ≤ 1μM
ACM2_PIG P06199 Muscarinic Acetylcholine Receptor M2, Pig 130 0.27 Binding ≤ 10μM

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