UCSF

ZINC28467935

Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 31 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) 2.66 4 -18.17 2 7 0 92 439.537 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 1 0.41 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 1 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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

No pre-computed analogs available. Try a structural similarity search.