UCSF

ZINC13861273

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 19 No

Popular Name: (2S)-2-amino-3-(4-benzyloxyphenyl)propane-1-thiol (2S)-2-amino-3-(4-benzyloxypheny…

Find On: PubMed — Wikipedia — Google

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) 2.95 7.51 -44.09 3 2 1 37 274.409 6 ↓
Hi High (pH 8-9.5) 2.95 8.05 -37.34 3 2 0 37 273.401 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5455271 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
LCAP-1-E Cystinyl Aminopeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
LKHA4-2-E Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LCAP_RAT P97629 Cystinyl Aminopeptidase, Rat 500 0.46 Binding ≤ 1μM
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 100 0.52 Binding ≤ 1μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 18 0.57 Binding ≤ 1μM
LCAP_RAT P97629 Cystinyl Aminopeptidase, Rat 500 0.46 Binding ≤ 10μM
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 100 0.52 Binding ≤ 10μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 18 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen processing: Ubiquitination & Proteasome degradation
Endosomal/Vacuolar pathway
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Translocation of GLUT4 to the plasma membrane

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