UCSF

ZINC13674403

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 Yes

Popular Name: ISOTHIAZOLIDINONE ANALOG ISOTHIAZOLIDINONE ANALOG

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) 0.01 1.77 -36.29 5 10 0 165 486.55 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.31e-02 g/l DrugBank-experimental

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 240 0.27 Binding ≤ 10μM
PTN2-1-E T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic Eukaryotes 135 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 180 0.28 Binding ≤ 1μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 135 0.28 Binding ≤ 1μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 180 0.28 Binding ≤ 10μM
PTN2_HUMAN P17706 T-cell Protein-tyrosine Phosphatase, Human 135 0.28 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

Rings

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

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