UCSF

ZINC03814002

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 28th, 2005 48 No

Popular Name: DNC008122 DNC008122

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Other Names:

CAPROCTAMINE

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) 7.55 22.82 -83.15 2 8 2 68 669.008 27 ↓
Hi High (pH 8-9.5) 7.55 20.46 -49.28 1 8 1 67 668 27 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 170 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.104 0.29 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.104 0.29 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% )