UCSF

ZINC34803904

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 25th, 2009 46 No

Popular Name: 2,5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-1,4-benzoquinone 2,5-bis[6-[ethyl-[(2-methoxyphen…

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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) 6.40 11.07 -40.78 2 8 1 89 633.898 22 ↓
Mid Mid (pH 6-8) 6.86 14.06 -11.18 2 8 0 83 632.89 24 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5930 0.16 Binding ≤ 10μM
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 108 0.21 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1440 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.5 0.27 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 108 0.21 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.5 0.27 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 108 0.21 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 1440 0.18 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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

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