UCSF

ZINC13832881

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 29 Yes

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) 1.91 6.35 -50.7 1 8 -1 122 391.359 2
Lo Low (pH 4.5-6) 1.91 6.6 -63.83 2 8 0 123 392.367 2

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 1000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1000 0.29 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1000 0.29 Binding ≤ 10μM

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