UCSF

ZINC00160489

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 9 Yes

Popular Name: 7-Azabicyclo[4.2.0]oct-3-en-8-one 7-Azabicyclo[4.2.0]oct-3-en-8-one

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CAS Numbers: 20205-48-5 , [20205-48-5]

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) 0.56 0.5 -5.75 1 2 0 29 123.155 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-8-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #8 Of 9), Other Other 9100 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 8700 0.79 Functional ≤ 10μM

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