UCSF

ZINC36143422

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 Yes

Popular Name: N-[[4-(3-aminoazetidine-1-carbonyl)-1-propylsulfonyl-4-piperidyl]methyl]-2,4-dichloro-benzamide N-[[4-(3-aminoazetidine-1-carbon…

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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) 1.25 3.41 -67.88 4 8 1 114 492.449 7 ↓
Hi High (pH 8-9.5) 1.25 3.09 -18.1 3 8 0 113 491.441 7 ↓

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 109 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 109 0.31 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 109 0.31 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.