UCSF

ZINC36126808

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 36 Yes

Popular Name: [(3S)-1-[3-[(1R)-7-[[5-(2-fluorophenyl)-2-pyridyl]methoxy]tetralin-1-yl]propyl]-3-piperidyl]methanol [(3S)-1-[3-[(1R)-7-[[5-(2-fluoro…

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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) 5.94 14.52 -45.65 2 4 1 47 489.655 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 410 0.25 Binding ≤ 10μM
SC6A5-2-E Glycine Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 401 0.25 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 11 0.31 Binding ≤ 1μM
SC6A5_HUMAN Q9Y345 Glycine Transporter 2, Human 401 0.25 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 410 0.25 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 11 0.31 Binding ≤ 10μM
SC6A5_HUMAN Q9Y345 Glycine Transporter 2, Human 401 0.25 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 410 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters
Voltage gated Potassium channels

Rings

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

No pre-computed analogs available. Try a structural similarity search.