UCSF

ZINC49767544

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 36 No

Popular Name: 1,1,1-trifluoro-N-[4-[4-[4-(trifluoromethylsulfonylamino)phenoxy]phenoxy]phenyl]methanesulfonamide 1,1,1-trifluoro-N-[4-[4-[4-(trif…

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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) 9.39 4.92 -68.54 0 8 -2 115 554.446 10 ↓
Mid Mid (pH 6-8) 9.39 4.6 -34.2 1 8 -1 113 555.454 10 ↓
Lo Low (pH 4.5-6) 9.39 4.32 -13.04 2 8 0 111 556.462 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-2-E Protein-tyrosine Phosphatase 1B (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 2500 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Growth hormone receptor signaling
Integrin alphaIIb beta3 signaling
Regulation of IFNA signaling
Regulation of IFNG signaling

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