UCSF

ZINC03589671

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 21 Yes

Popular Name: 5,5'-Methylenedisalicylic acid 5,5'-Methylenedisalicylic acid

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CAS Numbers: 122-25-8 , 27496-82-8 , 28294-55-5 , [122-25-8]

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) 3.72 6.17 -130.1 2 6 -2 121 286.239 4 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.041 Bitter DB
Mp [°C] 235 - 242 Acros Organics
Purity 95% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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 4900 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2400 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Uptake and function of anthrax toxins

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