Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 25 Yes

CAS Numbers: 30272-08-3 , 57574-09-1 , [30272-08-3]

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) 4.70 13.2 -69.16 2 3 0 57 337.463 8
Lo Low (pH 4.5-6) 4.70 11.23 -43.27 3 3 1 54 338.471 8

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.84e-05 g/l DrugBank-withdrawn
Patent Database Links EP1749525; EP1955693; EP1955710; EP1955711; US2004171682; US2004242594; US2005137208; US2005176715; US2006122192; US2006258715; US2006258721; US2006270608; US2007225279; US2008214559; US2008214613; US2008280919; WO2007112014; WO2007124045; WO2008116308 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 1000 0.34 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1000 0.34 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.