UCSF

ZINC20289086

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2008 34 No

Popular Name: N-[(1S,2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-2-(2-thienyl)ethyl]-N'-(3-pyridylmethyl)oxa N-[(1S,2S)-2-[4-(4-fluorophenyl)…

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) 2.28 5.49 -11.12 2 7 0 78 481.597 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P96830-1-B Phosphotyrosine-protein Phosphatase PTPB (cluster #1 Of 1), Bacterial Bacteria 9100 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P96830_MYCTU P96830 Phosphotyrosine-protein Phosphatase PTPB, Myctu 4000 0.22 Binding ≤ 10μM

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

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