UCSF

ZINC53313538

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 27 Yes

Popular Name: (6-ethoxy-3-methyl-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone (6-ethoxy-3-methyl-benzothiophen…

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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) 5.02 9.17 -9.91 0 5 0 54 386.469 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80136-5-O FM3A (Breast Carcinoma Cells) (cluster #5 Of 6), Other Other 130 0.36 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 47 0.38 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 100 0.36 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 56 0.38 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 140 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 56 0.38 Functional ≤ 10μM
Z80136 Z80136 FM3A (Breast Carcinoma Cells) 130 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 140 0.36 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 47 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 100 0.36 Functional ≤ 10μM

Rings

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

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