UCSF

ZINC66123857

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 24 Yes

Popular Name: 1-(1H-benzimidazol-5-yl)-3-(2-methyl-4-quinolyl)urea 1-(1H-benzimidazol-5-yl)-3-(2-me…

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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) 3.29 6.9 -35.56 4 6 1 84 318.36 2 ↓
Mid Mid (pH 6-8) 3.29 6.52 -18.27 3 6 0 83 317.352 2 ↓
Lo Low (pH 4.5-6) 3.29 7.37 -74.71 5 6 2 85 319.368 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 1700 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1700 0.34 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.