UCSF

ZINC00000859

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 14 Yes

Popular Name: 3,4-Methylenedioxymethamphetamine 3,4-Methylenedioxymethamphetamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 115654-61-0 , 42542-10-9 , 64057-70-1; 92279-84-0 , 69610-10-2 , 92279-84-0

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) 2.12 4.41 -41.72 2 3 1 35 194.254 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.22e+00 g/l DrugBank-experimental
UniProt Database Links 5HT2B_MOUSE ChEBI
Patent Database Links US2003119083; US2005153439; US2007207222; US2007259031; US2008293695; WO2005058864; WO2007102660; WO2007103687 ChEBI

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 405 0.64 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1442 0.58 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1060 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 405 0.64 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.73 0.91 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1442 0.58 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 405 0.64 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1060 0.60 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.73 0.91 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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