UCSF

ZINC13649186

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 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) 2.73 7.29 -12.38 1 6 0 81 362.385 1 ↓
Lo Low (pH 4.5-6) 2.73 7.54 -40.59 2 6 1 83 363.393 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0321122A2; EP0321122B1; EP0831825A1; US5004758; US5726181; US5859022; US5859023; US5880133; US5900419; US5955467; US5958937; 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 38 0.38 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 70 0.37 Functional ≤ 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
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 70 0.37 Functional ≤ 10μM

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