UCSF

ZINC00173788

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 No

Popular Name: ethyl 3-[4-(2-ethoxy-2-oxoethyl)-2-(hydroxyiminomethyl)-1H-pyrrol-3-yl]propanoate hydrochloride ethyl 3-[4-(2-ethoxy-2-oxoethyl)…

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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) 2.41 5.6 -12.18 2 7 0 101 296.323 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 5900 0.35 Binding ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 3800 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 4200 0.36 Binding ≤ 10μM
Z50600 Z50600 Vaccinia Virus 3800 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Uptake and function of anthrax toxins

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

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