UCSF

ZINC00029121

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 17 Yes

Popular Name: 4-(2,5-Dimethyl-pyrrol-1-yl)-2-hydroxy-benzoic acid 4-(2,5-Dimethyl-pyrrol-1-yl)-2-h…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5987-00-8 , 674782-30-0 , [5987-00-8]

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) 2.76 6.08 -47.29 1 4 -1 65 230.243 2 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 6700 0.43 Binding ≤ 10μM
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 1500 0.48 Binding ≤ 10μM
Q9AQH7_STAAU Q9AQH7 DnaC Helicase, Staau 4000 0.44 Binding ≤ 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.