UCSF

ZINC00120261

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 11 Yes

Popular Name: DNC010640 DNC010640

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3706-38-5 , 64-12-0 , [64-12-0]

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) 2.00 4.53 -42.81 3 1 1 28 170.663 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0030081A1; EP0035374A2; EP0039771A1; EP0065907A1; EP0065908A1; EP0065909A1; EP0234098A1; EP0234098B1; EP0339280A2; EP0386117B1; EP0388081A2; EP0388081B1; EP0435192A3; EP0591426A1; EP0681474B1; EP0699197A1; EP0699197B1; EP0701819A2; EP0701819B1; EP076778 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 4000 0.69 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 207 0.85 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 424 0.81 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 182 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 424 0.81 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 207 0.85 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 182 0.86 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 424 0.81 Binding ≤ 10μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 4000 0.69 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 207 0.85 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 182 0.86 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% )