UCSF

ZINC36143341

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 27 Yes

Popular Name: 2-[(2R)-4-[2-(4-methoxyphenyl)sulfanyl-5-methyl-phenyl]-2-methyl-piperazin-1-yl]acetic 2-[(2R)-4-[2-(4-methoxyphenyl)su…

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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) 3.00 12.66 -30.91 1 5 0 57 386.517 6 ↓
Mid Mid (pH 6-8) 3.00 10.74 -49.15 0 5 -1 56 385.509 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 1600 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

Rings

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

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