UCSF

ZINC00097762

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 15 No

Popular Name: 1-(4-Ethylphenyl)-1H-pyrrole-2,5-dione 1-(4-Ethylphenyl)-1H-pyrrole-2,5…

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CAS Numbers: 76620-00-3 , [76620-00-3]

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) 1.98 6.3 -9.31 0 3 0 39 201.225 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 64-67? Alfa-Aesar
Melting_Point 64-67° Alfa-Aesar
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 2820 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 2820 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
Arachidonate production from DAG
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.