UCSF

ZINC13682037

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 17 Yes

Popular Name: DNC006228 DNC006228

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14530-33-7 , 5485-65-4

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) 3.32 9.6 -33.25 1 2 1 22 232.347 5 ↓

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 199 0.55 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.62 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.60 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 33.7 0.62 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 199 0.55 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 33.7 0.62 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 199 0.55 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 52.3 0.60 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 56 0.60 Functional ≤ 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% )