UCSF

ZINC49046864

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 21 Yes

Popular Name: N-benzyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine N-benzyl-2-(4-methylpiperazin-1-…

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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) 2.24 10.78 -89.13 3 5 2 47 285.395 4 ↓
Hi High (pH 8-9.5) 2.24 8.09 -6.47 1 5 0 44 283.379 4 ↓
Mid Mid (pH 6-8) 2.24 10.44 -37.81 2 5 1 45 284.387 4 ↓
Mid Mid (pH 6-8) 2.24 8.42 -30.24 2 5 1 46 284.387 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 560 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 560 0.42 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 560 0.42 Binding ≤ 10μM

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

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