UCSF

ZINC13832876

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 27 Yes

Popular Name: chloro-ethyl-hydroxy-BLAHdione chloro-ethyl-hydroxy-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) 2.96 7.18 -11.13 1 6 0 81 382.803 1 ↓
Lo Low (pH 4.5-6) 2.96 7.43 -42.55 2 6 1 83 383.811 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0831825A1; US5677286; US5726181; US5859022; US5859023; US5880133; US5900419; US5932709; US5955467; US5958937; WO1996034003A1; WO1996039143A1; WO2000069459A1 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 86 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 190 0.35 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 190 0.35 Binding ≤ 10μM

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