UCSF

ZINC53313719

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 23 Yes

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

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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) 4.23 8.39 -9.62 0 4 0 45 328.389 5 ↓

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 860 0.37 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 490 0.38 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 510 0.38 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1100 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 510 0.38 Functional ≤ 10μM
Z80136 Z80136 FM3A (Breast Carcinoma Cells) 860 0.37 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1100 0.36 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 490 0.38 Functional ≤ 10μM

Rings

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

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