UCSF

ZINC64539287

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 No

Popular Name: (2R)-6-[(4-tert-butylphenyl)methylamino]-2-(4-fluoro-3,5-dimethyl-anilino)hexanehydroxamic (2R)-6-[(4-tert-butylphenyl)meth…

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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) 6.09 10.48 -60.58 5 5 1 78 430.588 11 ↓

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 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 1.4 0.40 Binding ≤ 1μM
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 1.4 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Uptake and function of anthrax toxins

Rings

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

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