UCSF

ZINC03937613

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 30 No

Popular Name: 3,4,5-trihydroxy-N-[3-(3,4,5-trihydroxybenzoyl)aminophenyl]-benzamide 3,4,5-trihydroxy-N-[3-(3,4,5-tri…

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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) 1.18 -10.65 -21.9 8 10 0 179 412.354 4 ↓

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 1600 0.27 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 220 0.31 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 220 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 220 0.31 Binding ≤ 1μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 220 0.31 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1600 0.27 Binding ≤ 10μM
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 220 0.31 Binding ≤ 10μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 220 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G0 and Early G1

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