UCSF

ZINC36338473

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 32 No

Popular Name: 2-[1-phenyl-3-[2-[[5-(1-piperidylmethyl)-2-furyl]methylamino]ethyl]imidazolidin-2-ylidene]propanedin 2-[1-phenyl-3-[2-[[5-(1-piperidy…

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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) 2.42 13.75 -101.01 3 7 2 88 432.572 8 ↓
Hi High (pH 8-9.5) 2.42 12.36 -40.93 2 7 1 84 431.564 8 ↓

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 14 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 14 0.34 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 14 0.34 Binding ≤ 10μM

Rings

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

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