UCSF

ZINC27558123

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 19 Yes

Popular Name: 7-chloro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine 7-chloro-N-(2-pyrrolidin-1-yleth…

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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) 3.12 7.88 -93.74 3 3 2 31 277.799 4 ↓
Hi High (pH 8-9.5) 3.12 4.95 -7.11 1 3 0 28 275.783 4 ↓
Mid Mid (pH 6-8) 3.12 7.49 -49.66 2 3 1 29 276.791 4 ↓

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 7 0.60 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 13 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 13.2 0.58 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 13 0.58 Functional ≤ 10μM

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