UCSF

ZINC13828082

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 16 No

Popular Name: Thiacloprid Thiacloprid

Find On: PubMed — Wikipedia — Google

CAS Number: 111988-49-9

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) 1.59 9.06 -18.34 0 4 0 52 252.73 2 ↓
Lo Low (pH 4.5-6) 1.59 9.15 -43.84 1 4 1 54 253.738 2 ↓
Lo Low (pH 4.5-6) 1.59 7.71 -37.9 1 4 1 54 253.738 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.58e-01 g/l DrugBank-experimental
Purity 98% Fluorochem
Patent Database Links EP1661886; EP1700845; US2004053786; US2004235959; US2005009883; US2005130913; US2006111403; US2007027154; US2007225336; US2007259787; US2007264299; US2008009452; US2008275061; WO2005118552; WO2006023783; WO2006055922; WO2008150393; WO2008154528 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 860 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA4_CHICK P09482 Neuronal Acetylcholine Receptor Subunit Alpha-4, Chick 860 0.53 Binding ≤ 1μM
ACHA4_CHICK P09482 Neuronal Acetylcholine Receptor Subunit Alpha-4, Chick 860 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable nicotinic acetylcholine receptors
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors
Highly sodium permeable acetylcholine nicotinic receptors

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