UCSF

ZINC29053695

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 24 No

Popular Name: (E)-1,3-bis(2,6-dimethoxyphenyl)prop-2-en-1-one (E)-1,3-bis(2,6-dimethoxyphenyl)…

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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) 3.67 7.02 -17.2 0 5 0 54 328.364 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 10000 0.29 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 6000 0.30 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 9000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 6000 0.30 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 9000 0.29 Functional ≤ 10μM
Z80525 Z80525 SW48 10000 0.29 Functional ≤ 10μM

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