UCSF

ZINC08451845

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 17th, 2006 33 No

Popular Name: 3-[2-({2,4-dioxo-3-[2-oxo-2-(2-toluidino)ethyl]-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid 3-[2-({2,4-dioxo-3-[2-oxo-2-(2-t…

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Other Names:

MFCD03784865

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) 3.35 11.98 -57 1 8 -1 113 460.491 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN22-1-E Hematopoietic Cell Protein-tyrosine Phosphatase 70Z-PEP (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN22_HUMAN Q9Y2R2 Hematopoietic Cell Protein-tyrosine Phosphatase 70Z-PEP, Human 1900 0.24 Binding ≤ 10μM

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