UCSF

ZINC00244546

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2005 17 Yes

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

Find On: PubMed — Wikipedia — Google

CAS Numbers: 26165-63-9 , [26165-63-9]

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) 2.06 8.97 -45.21 0 3 -1 45 228.271 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 106 - 108 Enamine Building Blocks
MP 106...108 Enamine Building Blocks
MP 110-112° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

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 900 0.50 Binding ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2100 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 900 0.50 Binding ≤ 1μM
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 7600 0.42 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 2100 0.47 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.