UCSF

ZINC34220632

Substance Information

In ZINC since Heavy atoms Benign functionality
August 13th, 2009 20 Yes

Other Names:

(S)-NORDULOXETINE

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) 3.71 8.02 -47.93 3 2 1 37 284.404 5

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 445 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 445 0.44 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 18 0.54 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2402 0.39 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 18 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

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