UCSF

ZINC00266941

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2005 17 Yes

Popular Name: 2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid 2-chloro-5-(2,5-dimethyl-1H-pyrr…

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CAS Number: 247225-32-7

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) 3.03 8.43 -48.77 0 3 -1 45 248.689 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 140-142° 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
CATB-5-E Cathepsin B (cluster #5 Of 6), Eukaryotic Eukaryotes 7300 0.42 Binding ≤ 10μM
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 7600 0.42 Binding ≤ 10μM
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 1520 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 5600 0.43 Binding ≤ 10μM
CATB_HUMAN P07858 Cathepsin B, Human 7300 0.42 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1520 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
MHC class II antigen presentation
Trafficking and processing of endosomal TLR
Uptake and function of anthrax toxins

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

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