UCSF

ZINC40379963

Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 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) 3.21 6.6 -45.3 3 3 1 40 285.411 6
Hi High (pH 8-9.5) 3.21 5.78 -2.99 2 3 0 35 284.403 6

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 29 0.50 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 73 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 29 0.50 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 73 0.48 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 29 0.50 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 73 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

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