UCSF

ZINC00057260

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 23 Yes

Popular Name: Clemizole hydrochloride Clemizole hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1163-36-6 , 1163-36-6, 442-52-4(base) , 442-52-4 , 6011-39-8 , 61853-30-3 , [442-52-4]

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) 4.08 12.45 -42.57 1 3 1 22 326.851 4 ↓
Mid Mid (pH 6-8) 4.08 10.38 -9.11 0 3 0 21 325.843 4 ↓

Vendor Notes

Note Type Comments Provided By
Therapy H1-antihistamine SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.30 Functional ≤ 10μM

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