UCSF

ZINC13678190

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 Yes

Popular Name: benzyl-morpholino-BLAHone benzyl-morpholino-BLAHone

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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) 2.53 6.01 -35.3 1 6 1 60 384.481 3 ↓
Lo Low (pH 4.5-6) 2.53 8.41 -93.44 2 6 2 61 385.489 3 ↓

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 770 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 770 0.32 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 770 0.32 Binding ≤ 10μM

Rings

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

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