UCSF

ZINC28386260

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 27th, 2009 30 Yes

Popular Name: butyl-ethyl-hydroxy-BLAHdione butyl-ethyl-hydroxy-BLAHdione

Find On: PubMed — Wikipedia — Google

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) 4.12 9.53 -13.11 1 6 0 81 404.466 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4399282; USRE32518 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.31 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 49 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 37 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 200 0.31 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 200 0.31 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 37.3 0.35 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 48.7 0.34 Functional ≤ 10μM

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