UCSF

ZINC06036823

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2006 12 Yes

Popular Name: DNC010641 DNC010641

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) 1.76 -1.58 -42.28 3 1 1 27 182.312 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1999056537A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 250 0.77 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2375 0.66 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2375 0.66 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 3073 0.64 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 74 0.83 Binding ≤ 10μM
Z50597-9-O Rattus Norvegicus (cluster #9 Of 12), Other Other 3073 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 200 0.78 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 207 0.78 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 200 0.78 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 3073 0.64 Binding ≤ 10μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 200 0.78 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2375 0.66 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2375 0.66 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 207 0.78 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 200 0.78 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3073 0.64 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% )