UCSF

ZINC13819658

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 14 No

Popular Name: Ethanamine, N-methyl-2-[(5-nitro-3-pyridinyl)oxy]- (9CI) Ethanamine, N-methyl-2-[(5-nitro…

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CAS Number: 497949-10-7

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) 0.81 2.95 -48.02 2 6 1 85 198.202 5 ↓
Lo Low (pH 4.5-6) 0.81 3.24 -106.65 3 6 2 86 199.21 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 560 0.63 Binding ≤ 1μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 560 0.63 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 560 0.63 Binding ≤ 1μM
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 560 0.63 Binding ≤ 10μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 560 0.63 Binding ≤ 10μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 560 0.63 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 560 0.63 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% )