UCSF

ZINC66066107

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 22 No

Popular Name: (10bS)-3-ethyl-4-methyl-7-nitro-6,10b-dihydro-1H-pyrimido[5,4-c]quinoline-2,5-dione (10bS)-3-ethyl-4-methyl-7-nitro-…

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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) 2.21 4.96 -13.19 2 8 0 107 302.29 2 ↓
Hi High (pH 8-9.5) 2.39 3.52 -47.51 1 8 -1 114 301.282 2 ↓

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 6000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 6000 0.33 Binding ≤ 10μM

Rings

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

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