UCSF

ZINC13678192

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 Yes

Popular Name: benzyl-(4-benzylpiperazin-1-yl)BLAHone benzyl-(4-benzylpiperazin-1-yl)B…

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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) 3.97 9.62 -34.95 1 6 1 54 473.622 5 ↓
Mid Mid (pH 6-8) 3.97 11.95 -109.23 2 6 2 55 474.63 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1320 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1320 0.24 Binding ≤ 10μM

Rings

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

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