UCSF

ZINC45338320

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 31 Yes

Popular Name: 5-((3'-(6-fluoroindolin-1-yl)-[1,1'-biphenyl]-4-yl)methyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide 5-((3'-(6-fluoroindolin-1-yl)-[1…

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CAS Number: 1305343-93-4

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) 3.76 8.26 -17.56 1 6 0 70 437.496 4 ↓
Mid Mid (pH 6-8) 3.95 6.61 -47.51 0 6 -1 76 436.488 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 130 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 130 0.31 Binding ≤ 1μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 130 0.31 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% )

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