UCSF

ZINC40410340

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 19 Yes

Popular Name: N'-(7-chloro-4-quinolyl)-N-ethyl-butane-1,4-diamine N'-(7-chloro-4-quinolyl)-N-ethyl…

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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) 3.04 7.17 -83.52 4 3 2 43 279.815 7 ↓
Hi High (pH 8-9.5) 3.04 6.75 -46.68 3 3 1 42 278.807 7 ↓

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 854 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 18 0.57 Functional ≤ 10μM

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