UCSF

ZINC12503153

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 21 No

Popular Name: homatropine methylbromide homatropine methylbromide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 80-49-9 , 80-49-9, 87-00-3 [homatro , 80-49-9, 87-00-3 [homatropine]

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) -2.19 9.4 -35.08 1 4 1 47 290.383 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 196 TCI
Target AChR Selleck Chemicals
Therapy anticholinergic (opthalmic) SMDC MicroSource
PUBCHEM_PATENT_ID US4269618; US4276078; US4341550; US4490166; US4971618; WO1992019637A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 7943 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.34 Functional ≤ 10μM

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