UCSF

ZINC03785745

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 Yes

Popular Name: io- io-

Find On: PubMed — Wikipedia — Google

CAS Numbers: 135416-43-2 , 136794-86-0

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) 4.24 1.7 -32.32 1 3 1 30 386.253 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.96 0.63 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2.8 0.60 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.46 0.65 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.88 0.63 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.96 0.63 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2.8 0.60 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.46 0.65 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.88 0.63 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% )