UCSF

ZINC12360440

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 28 No

Popular Name: (5Z)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic (5Z)-5-(1,3-benzothiazol-2-ylimi…

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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) 0.50 5.37 -86.25 0 9 -2 138 414.424 4 ↓
Ref Reference (pH 7) 1.14 6.25 -96.9 1 9 -2 140 414.424 5 ↓
Lo Low (pH 4.5-6) 1.14 6.29 -55.59 2 9 -1 141 415.432 5 ↓

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 9700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 4200 0.27 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.