UCSF

ZINC00000506

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 18 Yes

Popular Name: Milnacipran Hydrochloride Milnacipran Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 101152-94-7 , 175131-60-9 , 92623-85-3

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) 1.50 -1.22 -52.38 3 3 1 47 247.362 5 ↓

Vendor Notes

Note Type Comments Provided By
Therapy inhibitor of norepinephrine and seritonin uptake, treatment of fibromyalgia SMDC Pharmakon

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 40 0.58 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.55 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.43 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.41 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.63 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 420 0.50 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 6300 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 77 0.55 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 8.5 0.63 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 420 0.50 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6100 0.41 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 6300 0.40 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 77 0.55 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 8.5 0.63 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 420 0.50 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% )