UCSF

ZINC00244550

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 18 Yes

Popular Name: {[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]thio}acetic acid {[4-(2,5-dimethyl-1H-pyrrol-1-yl…

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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) 2.32 9.44 -43.47 0 3 -1 45 260.338 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2090 0.44 Binding ≤ 10μM
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4600 0.42 Binding ≤ 10μM
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 1600 0.45 Binding ≤ 10μM
Q9AQH7_STAAU Q9AQH7 DnaC Helicase, Staau 4000 0.42 Binding ≤ 10μM
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 2090 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ERKs are inactivated
Uptake and function of anthrax toxins

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

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