UCSF

ZINC13813276

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 21 Yes

Popular Name: (+/-)-MCN 5652 (+/-)-MCN 5652

Find On: PubMed — Wikipedia — Google

CAS Number: 96795-89-0

Other Names:

MFCD09753376

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) 4.14 12.35 -33.84 1 1 1 4 296.459 2 ↓
Mid Mid (pH 6-8) 4.14 11.3 -4.12 0 1 0 3 295.451 2 ↓

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 3 0.57 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.53 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 127 0.46 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 112 0.46 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1740 0.38 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 37 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 16.6 0.52 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 112 0.46 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 36.8 0.50 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2.89 0.57 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 11.3 0.53 Binding ≤ 1μM
SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 127 0.46 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 2.89 0.57 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.68 0.61 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.67 Binding ≤ 1μM
SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 16.6 0.52 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 112 0.46 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 36.8 0.50 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2.89 0.57 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 11.3 0.53 Binding ≤ 10μM
SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 127 0.46 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2.89 0.57 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.68 0.61 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.67 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.