UCSF

ZINC05011446

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 15th, 2006 28 Yes

Popular Name: ethyl-hydroxy-methoxy-BLAHdione ethyl-hydroxy-methoxy-BLAHdione

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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) 2.34 6.11 -12.21 1 7 0 91 378.384 2 ↓
Lo Low (pH 4.5-6) 2.34 6.36 -40.34 2 7 1 92 379.392 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0137145A1; EP0565621A1; EP0565621B1; EP0646117A1; EP0685481A2; EP0685481B1; EP0686158A1; EP0686158B1; EP0831825A1; EP0847397A1; EP0963988A2; EP1020468A2; EP1020468A3; US4604463; US5162532; US5191082; US5200524; US5212317; US5243050; US5247089; US5258516 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 1600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1600 0.29 Binding ≤ 10μM

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

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