UCSF

ZINC01026781

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 31 No

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]thiourea N-(1,3-benzodioxol-5-ylmethyl)-N…

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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) 5.62 12.75 -11.19 1 4 0 34 448.441 7 ↓
Mid Mid (pH 6-8) 6.29 12.98 -11.5 1 4 0 36 448.441 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 8000 0.23 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 8000 0.23 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.