UCSF

ZINC29054097

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 28 No

Popular Name: (E)-1,3-bis(2,4,6-trimethoxyphenyl)prop-2-en-1-one (E)-1,3-bis(2,4,6-trimethoxyphen…

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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) 3.68 5.7 -17.01 0 7 0 72 388.416 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 8500 0.25 Functional ≤ 10μM
Z80331-1-O N2a (Neuroblastoma Cells) (cluster #1 Of 1), Other Other 4000 0.27 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 800 0.30 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 1900 0.29 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 1000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1900 0.29 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1000 0.30 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 8500 0.25 Functional ≤ 10μM
Z80331 Z80331 N2a (Neuroblastoma Cells) 4000 0.27 Functional ≤ 10μM
Z80525 Z80525 SW48 800 0.30 Functional ≤ 10μM

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