UCSF

ZINC33676151

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2009 27 No

Popular Name: 1-(2-phenoxyethyl)-3-[2-(1-piperidyl)ethyl]benzimidazol-3-ium-2-amine 1-(2-phenoxyethyl)-3-[2-(1-piper…

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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) 0.25 14.93 -97.93 3 5 2 49 366.509 7 ↓
Hi High (pH 8-9.5) 0.25 12.72 -28.22 2 5 1 47 365.501 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 600 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 9000 0.26 Binding ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 600 0.32 Functional ≤ 10μM

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

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