UCSF

ZINC03871852

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 15 Yes

Other Names:

CANTHARIDIC_ACID

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) 0.26 4.66 -123.33 0 5 -2 89 212.201 2
Lo Low (pH 4.5-6) 0.26 2.76 -40.74 1 5 -1 87 213.209 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PP1A-1-E Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.58 Binding ≤ 10μM
PP1G-1-E Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.58 Binding ≤ 10μM
Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.68 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3162 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8AWE3_CHICK Q8AWE3 Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick 50 0.68 Binding ≤ 1μM
PP1A_HUMAN P62136 Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit, Human 600 0.58 Binding ≤ 1μM
PP1G_HUMAN P36873 Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit, Human 600 0.58 Binding ≤ 1μM
Q8AWE3_CHICK Q8AWE3 Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick 50 0.68 Binding ≤ 10μM
PP1A_HUMAN P62136 Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit, Human 600 0.58 Binding ≤ 10μM
PP1G_HUMAN P36873 Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit, Human 600 0.58 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.55 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DARPP-32 events
Downregulation of TGF-beta receptor signaling
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Mitotic Prometaphase
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids

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