UCSF

ZINC03919236

Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2005 20 Yes

CAS Number: 135416-43-2

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) 4.24 1.79 -30.89 1 3 1 30 386.253 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1023289A1 IBM Patent Data

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 760 0.43 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.53 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 66 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2.9 0.60 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 32 0.52 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 5.9 0.58 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2.9 0.60 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 32 0.52 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 5.9 0.58 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% )