UCSF

ZINC26646047

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 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) 2.73 7.06 -13.23 1 6 0 81 362.385 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 38 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 38 0.38 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 38 0.38 Binding ≤ 10μM

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