UCSF

ZINC43201585

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 21 Yes

Popular Name: 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide 5-(3-hydroxy-7-methoxynaphthalen…

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CAS Number: 1092455-34-9

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) 1.28 -1.32 -12.31 2 7 0 96 308.315 2 ↓
Hi High (pH 8-9.5) 1.47 -2.3 -109.97 0 7 -2 105 306.299 2 ↓
Mid Mid (pH 6-8) 1.28 -0.66 -47.7 1 7 -1 99 307.307 2 ↓
Mid Mid (pH 6-8) 1.47 -2.98 -45.23 1 7 -1 102 307.307 2 ↓

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 30 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 30 0.50 Binding ≤ 1μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 30 0.50 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.