UCSF

ZINC00150158

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

Popular Name: Benzoyleneurea Benzoyleneurea

Find On: PubMed — Wikipedia — Google

CAS Numbers: 86-96-4 , [86-96-4]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.63 0.88 -9.23 2 4 0 66 162.148 0 ↓
Hi High (pH 8-9.5) 1.09 -1.03 -39.73 1 4 -1 69 161.14 0 ↓

Vendor Notes

Note Type Comments Provided By
mp 182 - 184 MolMall (formerly Molecular Diversity Preservation International)
Mp [°C] 300 Acros Organics
MP 300 - 302 Enamine Building Blocks
MP 300...302 Enamine Building Blocks
MP 300° Oakwood Chemical
MP 354 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Melting_Point >300? Alfa-Aesar
Melting_Point >300° Alfa-Aesar
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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 8100 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 8100 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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