UCSF

ZINC19320550

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2008 13 No

Popular Name: 2,2-dimethyl-2H-1,3-benzimidazolediium-1,3-diolate 2,2-dimethyl-2H-1,3-benzimidazol…

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CAS Number: 31980-12-8

Other Names:

MFCD00173609

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) 1.39 3.3 -19.01 0 4 0 58 178.191 0 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 132 - 134 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-8-O Trypanosoma Cruzi (cluster #8 Of 8), Other Other 9000 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 4300 0.58 Functional ≤ 10μM

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

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