UCSF

ZINC05607277

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2006 28 No

Popular Name: 1,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-one 1,3-bis(3,4,5-trimethoxyphenyl)p…

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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) 3.07 3.84 -15.81 0 7 0 72 388.416 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 1500 0.29 Functional ≤ 10μM
Z80356-1-O OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9230 0.25 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 8550 0.25 Functional ≤ 10μM
Z80945-2-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other Other 7750 0.26 Functional ≤ 10μM
Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 10000 0.25 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 6550 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 6550 0.26 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 7750 0.26 Functional ≤ 10μM
Z81201 Z81201 HOP-62 (Non-small Cell Lung Carcinoma Cells) 10000 0.25 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1500 0.29 Functional ≤ 10μM
Z80356 Z80356 OVCAR-5 (Ovarian Adenocarcinoma Cells) 9230 0.25 Functional ≤ 10μM
Z80472 Z80472 SiHa (Cervical Squamous Cell Carcinoma) 8550 0.25 Functional ≤ 10μM

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