UCSF

ZINC36270911

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 20 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 9.36 -39.61 1 3 1 31 386.253 3 ↓
Hi High (pH 8-9.5) 4.21 7 -4.79 0 3 0 30 385.245 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1590 0.41 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1039 0.42 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.53 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 100 0.49 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 182 0.47 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 38.8 0.52 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9.63 0.56 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 182 0.47 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 100 0.49 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 1590 0.41 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1039 0.42 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 38.8 0.52 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9.63 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% )