UCSF

ZINC11535640

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2008 13 Yes

Popular Name: 2-[(E)-prop-1-enyl]quinoline 2-[(E)-prop-1-enyl]quinoline

Find On: PubMed — Wikipedia — Google

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) 2.94 1.05 -6.89 0 1 0 13 169.227 1 ↓
Lo Low (pH 4.5-6) 2.94 1.16 -24.66 1 1 1 14 170.235 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5541196 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7000 0.56 Functional ≤ 10μM
Z50457-2-O Leishmania Amazonensis (cluster #2 Of 3), Other Other 5000 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50457 Z50457 Leishmania Amazonensis 5000 0.57 Functional ≤ 10μM
Z50417 Z50417 Leishmania Infantum 7000 0.56 Functional ≤ 10μM

Rings

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