UCSF

ZINC49670025

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 40 No

Popular Name: 2-[(5Z)-4-oxo-5-[[1-phenyl-3-[4-(1-piperidylsulfonyl)phenyl]pyrazol-4-yl]methylene]-2-thioxo-thiazol 2-[(5Z)-4-oxo-5-[[1-phenyl-3-[4-…

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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) 0.52 8.73 -53.3 0 10 -1 134 617.776 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.19 Binding ≤ 10μM
DUS3-2-E Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 270 0.23 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 2200 0.20 Binding ≤ 10μM
PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.20 Binding ≤ 10μM
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 270 0.23 Binding ≤ 1μM
DUS1_HUMAN P28562 Dual Specificity Protein Phosphatase 1, Human 2800 0.19 Binding ≤ 10μM
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 270 0.23 Binding ≤ 10μM
PTPRC_HUMAN P08575 Leukocyte Common Antigen, Human 1800 0.20 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 2200 0.20 Binding ≤ 10μM
PTN7_HUMAN P35236 Protein-tyrosine Phosphatase LC-PTP, Human 2400 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ERKs are inactivated
Growth hormone receptor signaling
Integrin alphaIIb beta3 signaling
Other semaphorin interactions
Phosphorylation of CD3 and TCR zeta chains
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.