UCSF

ZINC04011827

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 19 No

Popular Name: 3-Nitrochalcone 3-Nitrochalcone

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CAS Number: 614-48-2

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) 3.75 9.93 -13.79 0 4 0 63 253.257 4 ↓

Vendor Notes

Note Type Comments Provided By
M.P 142-146 °C Indofine
Melting_Point 145-146? Alfa-Aesar
Melting_Point 145-146° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 8900 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 8900 0.37 Functional ≤ 10μM

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