UCSF

ZINC43119383

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 30 Yes

Popular Name: 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-2,2-dimethyl-propyl]-4-oxo-quinoline- 6-[(3-chloro-2-fluoro-phenyl)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) 4.18 12.6 -92.66 1 5 -1 82 430.883 6 ↓
Mid Mid (pH 6-8) 4.18 11.78 -39.91 2 5 0 86 431.891 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1300 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1300 0.27 Functional ≤ 10μM

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