UCSF

ZINC34044530

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 9th, 2009 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) 4.44 9.32 -45.28 1 3 1 31 329.247 3 ↓
Hi High (pH 8-9.5) 4.44 6.92 -5.88 0 3 0 30 328.239 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 18 0.52 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 18 0.52 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_BOVIN P27922 Dopamine Transporter, Bovin 0.79 0.61 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.79 0.61 Binding ≤ 1μM
SC6A3_MACFA Q9GJT6 Dopamine Transporter, Macfa 0.38 0.63 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 0.38 0.63 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 18 0.52 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 17.96 0.52 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 3.13 0.57 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2 0.58 Binding ≤ 1μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 3.13 0.57 Binding ≤ 1μM
SC6A3_BOVIN P27922 Dopamine Transporter, Bovin 0.79 0.61 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.79 0.61 Binding ≤ 10μM
SC6A3_MACFA Q9GJT6 Dopamine Transporter, Macfa 0.38 0.63 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 0.38 0.63 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 18 0.52 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 17.96 0.52 Binding ≤ 10μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 3.13 0.57 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 3.13 0.57 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2 0.58 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% )