UCSF

ZINC13282471

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 14th, 2008 27 Yes

Popular Name: ethyl-hydroxy-methyl-BLAHdione ethyl-hydroxy-methyl-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) 2.45 7.39 -12.37 1 6 0 81 362.385 1 ↓
Lo Low (pH 4.5-6) 2.45 7.64 -41.38 2 6 1 83 363.393 1 ↓

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

Rings

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