UCSF

ZINC40974957

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 23 No

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) 1.76 -1.69 -57.98 5 9 -1 168 321.217 4
Hi High (pH 8-9.5) 1.76 -0.62 -112.04 4 9 -2 170 320.209 4
Hi High (pH 8-9.5) 1.76 -0.65 -119.04 4 9 -2 170 320.209 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLA-1-E DNA Polymerase Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 830 0.37 Binding ≤ 10μM
DPOLB-3-E DNA Polymerase Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 830 0.37 Binding ≤ 1μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 390 0.39 Binding ≤ 1μM
DPOLA_HUMAN P09884 DNA Polymerase Alpha Subunit, Human 830 0.37 Binding ≤ 10μM
DPOLB_HUMAN P06746 DNA Polymerase Beta, Human 390 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the pre-replicative complex
Base-free sugar-phosphate removal via the single-nucleotide replacement pathway
DNA replication initiation
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Inhibition of replication initiation of damaged DNA by RB1/E2F1
Leading Strand Synthesis
Polymerase switching
Polymerase switching on the C-strand of the telomere
Processive synthesis on the lagging strand
Removal of DNA patch containing abasic residue
Removal of the Flap Intermediate
Resolution of AP sites via the single-nucleotide replacement pathway
Telomere C-strand synthesis initiation

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