UCSF

ZINC13588071

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 23 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) 5.47 11 -44.76 2 2 1 26 326.847 6

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 78 0.43 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 78 0.43 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 3.8 0.51 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 78 0.43 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 3.8 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

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