UCSF

ZINC03861205

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 19 No

Popular Name: 4-Nitrochalcone 4-Nitrochalcone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1222-98-6 , 2960-55-6

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) 3.77 2.78 -11.54 0 4 0 62 253.257 4 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 158 - 164 Acros Organics
M.P 158-160 °C Indofine
mp 161 MolMall (formerly Molecular Diversity Preservation International)
Melting_Point 162-166? Alfa-Aesar
Melting_Point 162-166° Alfa-Aesar
MP 165 TCI
Purity 99% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 6000 0.38 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 7580 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 6000 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 7580 0.38 Functional ≤ 10μM

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

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