UCSF

ZINC56824209

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 27 Yes

Popular Name: 3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine 3-(1,3-benzodioxol-5-yl)-N-[(1R)…

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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) 4.35 8.51 -10.48 1 6 0 69 359.385 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 214 0.35 Binding ≤ 10μM
PLK2-1-E Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 214 0.35 Binding ≤ 1μM
PLK2_HUMAN Q9NYY3 Serine/threonine-protein Kinase PLK2, Human 4 0.44 Binding ≤ 1μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 24 0.40 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 214 0.35 Binding ≤ 10μM
PLK2_HUMAN Q9NYY3 Serine/threonine-protein Kinase PLK2, Human 4 0.44 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 24 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NIMA Kinases NEK9, NEK6, NEK7
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Condensation of Prophase Chromosomes
Cyclin A/B1 associated events during G2/M transition
Golgi Cisternae Pericentriolar Stack Reorganization
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Mitotic Metaphase/Anaphase Transition
Mitotic Prometaphase
Mitotic Telophase/Cytokinesis
Phosphorylation of Emi1
Phosphorylation of the APC/C
Polo-like kinase mediated events
Recruitment of mitotic centrosome proteins and complexes
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids

Rings

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

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