UCSF

ZINC33817957

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 20th, 2009 26 Yes

Popular Name: 1-(2-aminoethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxo-quinoline-3-carboxylic 1-(2-aminoethyl)-6-[(2,3-dichlor…

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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) 2.44 9.48 -110.59 3 5 0 90 391.254 5 ↓
Mid Mid (pH 6-8) 2.44 8.59 -90.71 4 5 1 93 392.262 5 ↓

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 570 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 570 0.34 Functional ≤ 10μM

Rings

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

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