UCSF

ZINC66138268

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 41 No

Popular Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]pentanamide 5-(2,5-dimethylphenoxy)-2,2-dime…

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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) 7.09 15.56 -17.4 2 6 0 85 556.747 16 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2000 0.19 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 9000 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 9000 0.17 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2000 0.19 Functional ≤ 10μM

Rings

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

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