UCSF

ZINC49067179

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 26 Yes

Popular Name: 2-[[3-[(7-chloro-4-quinolyl)amino]propylamino]methyl]-6-methoxy-phenol 2-[[3-[(7-chloro-4-quinolyl)amin…

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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) 3.68 6.62 -98.93 5 5 2 72 373.884 8 ↓
Hi High (pH 8-9.5) 3.68 6.2 -57.58 4 5 1 71 372.876 8 ↓

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 45 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 4.7 0.45 Functional ≤ 10μM

Rings

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