UCSF

ZINC13130704

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 20 Yes

Popular Name: 2-[(E)-2-(4-bromophenyl)vinyl]-1H-quinazolin-4-one 2-[(E)-2-(4-bromophenyl)vinyl]-1…

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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) 4.28 8.43 -10.19 1 3 0 46 327.181 2 ↓
Hi High (pH 8-9.5) 4.74 6.56 -47.18 0 3 -1 49 326.173 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80491-1-O SK-N-MC (Neuroepithelioma Cells) (cluster #1 Of 4), Other Other 2850 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 2850 0.39 Functional ≤ 10μM

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

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