UCSF

ZINC03941518

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 21 Yes

Popular Name: methyl methyl

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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) 4.21 2.69 -32.46 1 3 1 30 308.829 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Protein Beta-4 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
ITA5-1-E Fibronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.36 Functional ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 2), Other Other 9800 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2 0.58 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.1 0.60 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1 0.60 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2 0.58 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.1 0.60 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1 0.60 Binding ≤ 10μM
ITA5_HUMAN P08648 Fibronectin Receptor Alpha, Human 3600 0.36 Functional ≤ 10μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 3600 0.36 Functional ≤ 10μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 3600 0.36 Functional ≤ 10μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 3600 0.36 Functional ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 9800 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Dopamine clearance from the synaptic cleft
Elastic fibre formation
Fibronectin matrix formation
Highly calcium permeable nicotinic acetylcholine receptors
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors
Highly sodium permeable acetylcholine nicotinic receptors
Integrin cell surface interactions
Na+/Cl- dependent neurotransmitter transporters
Signal transduction by L1

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

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