UCSF

ZINC49069486

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 24 Yes

Popular Name: A-966492 A-966492

Find On: PubMed — Wikipedia — Google

CAS Numbers: 934162-61-5 , [934162-61-5]

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) 2.55 5.17 -52.77 5 5 1 88 325.367 3 ↓

Vendor Notes

Note Type Comments Provided By
Target PARP Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 1.5 0.51 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 1 0.53 Binding ≤ 1μM
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 1.5 0.51 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 1 0.53 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.