UCSF

ZINC42989160

Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 22 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) 5.04 10.21 -44.22 2 2 1 26 337.27 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 950 0.38 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.43 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 200 0.43 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 950 0.38 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 16 0.50 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 8 0.52 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 200 0.43 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 950 0.38 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 16 0.50 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 8 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )