UCSF

ZINC64550035

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 29 No

Popular Name: N-(1-isobutyl-4-piperidyl)-5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-amine N-(1-isobutyl-4-piperidyl)-5-met…

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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) 2.42 13.29 -80.75 3 4 2 36 388.559 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 76 0.34 Functional ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 5000 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 70 0.35 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 5000 0.26 ADME/T ≤ 10μM

Rings

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

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