UCSF

ZINC03870534

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 23 Yes

Popular Name: AS-1397 AS-1397

Find On: PubMed — Wikipedia — Google

Other Names:

DNC007020

LS-105449

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) 5.07 1.81 -35.41 1 3 1 26 327.473 4 ↓

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 3370 0.33 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HORSE P81908 Cholinesterase, Horse 840 0.37 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 3370 0.33 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 3370 0.33 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 840 0.37 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% )