UCSF

ZINC17185378

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 17th, 2008 27 Yes

Popular Name: ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-7-methoxy-3-quinolinecarboxylate ethyl 2-(1,3-benzodioxol-5-yl)-4…

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Other Names:

MFCD01464051

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) 2.60 7.99 -14.02 1 7 0 87 367.357 5 ↓

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 240 0.34 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 250 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 240 0.34 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 250 0.34 Functional ≤ 10μM

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

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