UCSF

ZINC49538479

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 37 No

Popular Name: 5-[(3R)-dithiolan-3-yl]-N-[8-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)octyl] 5-[(3R)-dithiolan-3-yl]-N-[8-(6,…

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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) 4.24 19.16 -34.88 2 5 1 58 543.867 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 23 0.29 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 23 0.29 Binding ≤ 10μM

Rings

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

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