UCSF

ZINC03155930

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 20 No

Popular Name: 5,6-dinitroacenaphthoquinone 5,6-dinitroacenaphthoquinone

Find On: PubMed — Wikipedia — Google

Other Names:

DNC007852

MFCD00423389

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) 2.01 2.82 -15.98 0 8 0 125 272.172 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 903 0.42 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 3100 0.39 Binding ≤ 10μM
EST1-4-E Carboxylesterase (cluster #4 Of 7), Eukaryotic Eukaryotes 570 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 903 0.42 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 570 0.44 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 903 0.42 Binding ≤ 10μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 570 0.44 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 3100 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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

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