UCSF

ZINC26747542

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2009 20 Yes

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) 5.44 9.69 -9.86 0 2 0 26 313.224 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7JHP9-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.52 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 33 0.52 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 650 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_MACFA Q9GJT6 Dopamine Transporter, Macfa 14.3 0.55 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 13 0.55 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 180 0.47 Binding ≤ 1μM
SC6A4_MACMU Q9MYX0 Serotonin Transporter, Macmu 33 0.52 Binding ≤ 1μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 9.6 0.56 Binding ≤ 1μM
SC6A3_MACFA Q9GJT6 Dopamine Transporter, Macfa 14.3 0.55 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 13 0.55 Binding ≤ 10μM
SC6A4_MACMU Q9MYX0 Serotonin Transporter, Macmu 33 0.52 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 180 0.47 Binding ≤ 10μM
Q7JHP9_MACMU Q7JHP9 Transporter, Macmu 9.6 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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