UCSF

ZINC00089683

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2005 23 No

Popular Name: ethyl 5-(2,5-dimethoxybenzylidene)-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate ethyl 5-(2,5-dimethoxybenzyliden…

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Other Names:

MFCD03237225

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) 2.22 6.41 -17.45 1 6 0 78 317.341 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
INHA-3-B Enoyl-[acyl-carrier-protein] Reductase (cluster #3 Of 4), Bacterial Bacteria 3630 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
INHA_MYCTU P0A5Y6 Enoyl-[acyl-carrier-protein] Reductase, Myctu 3630 0.33 Binding ≤ 10μM

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

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