UCSF

ZINC00031311

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 16 No

Popular Name: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid 3-(2,5-dioxo-2,5-dihydro-1H-pyrr…

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CAS Numbers: 17057-07-7 , [17057-07-7]

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) 1.16 4.47 -60.05 0 5 -1 79 216.172 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 231 - 233 Enamine Building Blocks
MP 231...233 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

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 256 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 256 0.58 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 256 0.58 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.