UCSF

ZINC52509437

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2010 26 Yes

Popular Name: PHA-793887 PHA-793887

Find On: PubMed — Wikipedia — Google

CAS Numbers: 718630-59-2 , [718630-59-2]

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) 2.01 7.99 -52.68 3 7 1 83 362.498 4 ↓
Ref Reference (pH 7) 2.19 6.32 -43.89 3 7 1 86 362.498 4 ↓
Hi High (pH 8-9.5) 1.64 5.69 -104.44 8 9 2 142 511.577 6 ↓
Mid Mid (pH 6-8) 2.19 5.57 -44.14 3 7 1 86 362.498 4 ↓

Vendor Notes

Note Type Comments Provided By
Target CDK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 79 0.38 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 396 0.34 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 303 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1284 0.32 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 601 0.33 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 163 0.37 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 90 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 79 0.38 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 79 0.38 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 90 0.38 Functional ≤ 10μM
Z103203 Z103203 A375 396 0.34 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 303 0.35 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 163 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1284 0.32 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 601 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
misspliced GSK3beta mutants stabilize beta-catenin
Regulation of HSF1-mediated heat shock response
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
T41 mutants of beta-catenin aren't phosphorylated
truncations of AMER1 destabilize the destruction complex

Rings

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

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