UCSF

ZINC58554425

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 26 No

Popular Name: 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]piperazin-1-yl]-3,3-dimethyl-butan-1-one 1-[4-[4-(3,3-dimethylbutanoyl)pi…

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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) 2.72 7.25 -10.51 0 6 0 47 366.55 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-5-O Trypanosoma Brucei Rhodesiense (cluster #5 Of 7), Other Other 5000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 5000 0.29 Functional ≤ 10μM

Rings

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

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