UCSF

ZINC33644917

Substance Information

In ZINC since Heavy atoms Benign functionality
July 14th, 2009 21 Yes

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) 3.24 7.81 -45.13 2 3 1 35 284.379 4
Hi High (pH 8-9.5) 3.24 6.4 -6.03 1 3 0 30 283.371 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 327 0.43 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 93 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 327 0.43 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.02 0.60 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 93 0.47 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 327 0.43 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.02 0.60 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 93 0.47 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% )