UCSF

ZINC19908879

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 13th, 2008 23 Yes

Popular Name: 4-(4-methylpiperazin-1-yl)-2-(2-pyridyl)quinoline 4-(4-methylpiperazin-1-yl)-2-(2-…

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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) 2.91 6.32 -8.03 0 4 0 32 304.397 2 ↓
Mid Mid (pH 6-8) 2.91 8.79 -43.04 1 4 1 33 305.405 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 5510 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 5510 0.32 Functional ≤ 10μM

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