UCSF

ZINC13605072

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 13 No

Popular Name: iodide iodide

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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) -2.00 8.11 -40.84 0 4 1 46 181.215 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4490473 IBM Patent Data

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 6 0.89 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 6.28 0.88 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 6.28 0.88 Binding ≤ 10μM

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