UCSF

ZINC05248719

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2006 22 No

Popular Name: 3-phenyl-1-(3,4,5-trimethoxyphenyl)-prop-2-en-1-one 3-phenyl-1-(3,4,5-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) 3.44 3.07 -10.62 0 4 0 44 298.338 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.33 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1840 0.36 Functional ≤ 10μM
Z80356-1-O OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 8900 0.32 Functional ≤ 10μM
Z80945-2-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #2 Of 4), Other Other 7550 0.33 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 8770 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 8770 0.32 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 7550 0.33 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 1840 0.36 Functional ≤ 10μM
Z80356 Z80356 OVCAR-5 (Ovarian Adenocarcinoma Cells) 8900 0.32 Functional ≤ 10μM
TNR1A_HUMAN P19438 Tumor Necrosis Factor Receptor R1, Human 6000 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TNF signaling

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