UCSF

ZINC13474371

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 14 Yes

Popular Name: LS-78728 LS-78728

Find On: PubMed — Wikipedia — Google

CAS Number: 115970-17-7

Other Names:

Desnitro-imidacloprid

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) 0.49 4.78 -35.93 3 4 1 54 211.676 2 ↓

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 800 0.61 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 2 0.87 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 6 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 800 0.61 Binding ≤ 1μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 800 0.61 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 800 0.61 Binding ≤ 1μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 800 0.61 Binding ≤ 1μM
ACHB3_HUMAN Q05901 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Human 800 0.61 Binding ≤ 1μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 800 0.61 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 6 0.82 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 2.2 0.87 Binding ≤ 1μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 800 0.61 Binding ≤ 10μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 800 0.61 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 800 0.61 Binding ≤ 10μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 800 0.61 Binding ≤ 10μM
ACHB3_HUMAN Q05901 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Human 800 0.61 Binding ≤ 10μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 800 0.61 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 6 0.82 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 2.2 0.87 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% )