UCSF

ZINC05105041

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 21st, 2006 21 No

Popular Name: (E)-3,4-Dihydro-2-((2-nitrophenyl)methylene)-1(2H)-naphthalenone; 1(2H)-Naphthalenone, 3,4-dihydro-2-((2-nitrophenyl)methylene)-, (E)-; LS-95081 (E)-3,4-Dihydro-2-((2-nitropheny…

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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) 3.99 2.31 -15.59 0 4 0 62 279.295 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7220 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 7220 0.34 Functional ≤ 10μM

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