UCSF

ZINC20421698

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2008 18 Yes

Popular Name: ethyl 1-(2-furylmethyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate ethyl 1-(2-furylmethyl)-4-hydrox…

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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) 0.54 4.48 -56.15 0 6 -1 83 250.23 5 ↓
Lo Low (pH 4.5-6) 0.54 3.51 -15.48 1 6 0 80 251.238 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 3300 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 3300 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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

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