UCSF

ZINC19286900

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2008 29 Yes

Popular Name: 1-(4-benzylpiperazin-1-yl)-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile 1-(4-benzylpiperazin-1-yl)-3-met…

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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) 4.40 11.82 -14.25 0 5 0 48 381.483 3 ↓
Lo Low (pH 4.5-6) 4.40 14.55 -97.59 2 5 2 50 383.499 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 50 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 50 0.35 Functional ≤ 10μM

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

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