UCSF

ZINC00018409

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 23 Yes

Popular Name: 4-(4-methylpiperazino)-2-(3-pyridyl)quinoline 4-(4-methylpiperazino)-2-(3-pyri…

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Other Names:

MFCD00813924

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) 2.99 8.65 -85.73 2 4 2 35 306.413 2 ↓
Lo Low (pH 4.5-6) 2.99 8.93 -169.77 3 4 3 36 307.421 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 1000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1000 0.37 Functional ≤ 10μM

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