UCSF

ZINC04097291

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 8 No

Popular Name: Nitrosobenzene Nitrosobenzene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 586-96-9 , 91184-26-8

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) 1.84 2.99 -4.96 0 2 0 29 107.112 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 57 / 18 TCI
MP 66 TCI
PUBCHEM_PATENT_ID EP0225574A1 IBM Patent Data
Patent Database Links EP1717221; US2006135549; WO2006068932; WO2008115149 ChEBI
UniProt Database Links NYX_MOUSE ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AL1A1-1-E Aldehyde Dehydrogenase 1A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.98 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AL1A1_RAT P51647 Aldehyde Dehydrogenase 1A1, Rat 2500 0.98 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ethanol oxidation

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

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