UCSF

ZINC14953693

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 21 Yes

Popular Name: BRD-A84423900-001-01-9 BRD-A84423900-001-01-9

Find On: PubMed — Wikipedia — Google

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 12.25 -37.12 1 1 1 4 296.459 2 ↓

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 11 0.53 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.44 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.51 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 58 0.48 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 0.39 0.63 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 112 0.46 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.82 0.58 Binding ≤ 1μM
SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 1.8 0.58 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.67 Binding ≤ 1μM
SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 0.39 0.63 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 112 0.46 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.82 0.58 Binding ≤ 10μM
SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 1.8 0.58 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.67 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.4 0.63 Functional ≤ 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.