UCSF

ZINC05140053

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 27 Yes

Popular Name: ethyl-hydroxy-methyl-BLAHdione ethyl-hydroxy-methyl-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) 2.45 7.41 -12.36 1 6 0 81 362.385 1 ↓
Lo Low (pH 4.5-6) 2.45 7.66 -41.35 2 6 1 83 363.393 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0565621A1; EP0565621B1; EP0646117A1; EP0831825A1; EP0963988A2; EP1020468A2; EP1020468A3; US5162532; US5191082; US5200524; US5212317; US5243050; US5247089; US5258516; US5264579; US5315007; US5321140; US5475108; US5478943; US5726181; US5859022; US5859023 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 300 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 300 0.34 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 300 0.34 Binding ≤ 10μM

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