UCSF

ZINC36311253

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 31 No

Popular Name: aziridin-1-ylmethyl-ethyl-dihydroxy-BLAHdione aziridin-1-ylmethyl-ethyl-dihydr…

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) 2.17 5.81 -41.77 3 8 0 111 420.445 3 ↓
Mid Mid (pH 6-8) 2.17 2.36 -52.7 2 8 0 107 419.437 3 ↓
Mid Mid (pH 6-8) 2.17 4.57 -65.88 3 8 1 109 420.445 3 ↓
Mid Mid (pH 6-8) 2.17 1.12 -55.3 2 8 0 105 419.437 3 ↓

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 1100 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1100 0.27 Binding ≤ 10μM

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