UCSF

ZINC66123770

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 27 No

Popular Name: (3Z)-3-[[3-[(7-chloro-4-quinolyl)amino]propylamino]methylene]indolin-2-one (3Z)-3-[[3-[(7-chloro-4-quinolyl…

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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) 3.95 7.85 -43.3 4 5 1 71 379.871 6 ↓
Hi High (pH 8-9.5) 3.95 7.34 -18.05 3 5 0 70 378.863 6 ↓
Hi High (pH 8-9.5) 3.95 7.43 -16.75 3 5 0 70 378.863 6 ↓

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 420 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 420 0.33 Functional ≤ 10μM

Rings

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

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