UCSF

ZINC64541160

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 No

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

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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) 3.35 13.53 -23.6 2 4 1 35 407.541 3 ↓
Mid Mid (pH 6-8) 3.35 14.18 -67.93 3 4 2 36 408.549 3 ↓

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 455 0.29 Functional ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 4830 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 176 0.31 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 4830 0.24 ADME/T ≤ 10μM

Rings

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

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