UCSF

ZINC58534691

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 37 No

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 11.64 -18.15 4 8 0 122 524.528 7
Lo Low (pH 4.5-6) 4.35 12.11 -47.28 5 8 1 123 525.536 7

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 1 0.34 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.31 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6800 0.20 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 15 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.34 Binding ≤ 1μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 5 0.31 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.34 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 5 0.31 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 15 0.30 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 100 0.26 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 6800 0.20 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NIMA Kinases NEK9, NEK6, NEK7
Aflatoxin activation and detoxification
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
CYP2E1 reactions
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
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

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