UCSF

ZINC58548424

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 28 Yes

Popular Name: benzyl benzyl

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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) 3.36 13.13 -43.89 1 6 1 60 383.468 9 ↓
Mid Mid (pH 6-8) 3.36 10.9 -9.72 0 6 0 59 382.46 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 3000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 3000 0.28 Functional ≤ 10μM

Rings

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

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