UCSF

ZINC13492737

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 17 Yes

Popular Name: DNC011511 DNC011511

Find On: PubMed — Wikipedia — Google

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) 4.31 6.57 -4.12 2 2 0 39 267.159 0 ↓
Ref Reference (pH 7) 4.31 6.93 -24.94 3 2 1 40 268.167 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1 0.74 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 50 0.60 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1 0.74 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 50 0.60 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.