UCSF

ZINC04474604

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 17 No

Popular Name: Imidacloprid Imidacloprid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 105827-78-9 , 138261-41-3 , [138261-41-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.49 6.25 -23.71 1 7 0 86 255.665 3 ↓
Ref Reference (pH 7) 0.49 5.84 -16.41 1 7 0 86 255.665 3 ↓
Mid Mid (pH 6-8) 0.84 6.11 -44 0 7 -1 88 254.657 4 ↓
Mid Mid (pH 6-8) 0.49 5.71 -50.03 0 7 -1 88 254.657 3 ↓
Mid Mid (pH 6-8) 0.49 4.76 -33.77 0 7 -1 88 254.657 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.46e-01 g/l DrugBank-experimental
UniProt Database Links AOXA_MOUSE; CP6G1_DROME; TX1_SELPU ChEBI
Patent Database Links EP1634584; EP1661886; EP1700845; EP1967067; US2004053786; US2004235959; US2004254182; US2006057101; US2006111403; US2007027154; US2007225336; US2007259787; US2007264299; US2007269467; US2008009452; US2008194694; US2008275061; WO2005118552; WO2006023783; W ChEBI
Indications pesticide, insecticide KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 290 0.54 Binding ≤ 10μM
ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 290 0.54 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 720 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 1.9 0.72 Binding ≤ 1μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 2.2 0.71 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 290 0.54 Binding ≤ 1μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 2.2 0.71 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 290 0.54 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 2.2 0.71 Binding ≤ 1μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 290 0.54 Binding ≤ 1μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 2.2 0.71 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 290 0.54 Binding ≤ 1μM
ACHB3_HUMAN Q05901 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Human 2.2 0.71 Binding ≤ 1μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 2.2 0.71 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 720 0.51 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 1.9 0.72 Binding ≤ 10μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 2.2 0.71 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 290 0.54 Binding ≤ 10μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 2.2 0.71 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 2.2 0.71 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 290 0.54 Binding ≤ 10μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 290 0.54 Binding ≤ 10μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 2.2 0.71 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 290 0.54 Binding ≤ 10μM
ACHB3_HUMAN Q05901 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Human 2.2 0.71 Binding ≤ 10μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 2.2 0.71 Binding ≤ 10μM
ACHA4_CHICK P09482 Neuronal Acetylcholine Receptor Subunit Alpha-4, Chick 2600 0.46 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 720 0.51 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% )

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