UCSF

ZINC13586310

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 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) 3.96 9.75 -32.42 1 3 1 31 339.253 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 37 0.52 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.42 0.66 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.7 0.61 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 23 0.53 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 4.1 0.59 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.96 0.63 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.7 0.61 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.42 0.66 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 23 0.53 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 4.1 0.59 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.96 0.63 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% )

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