UCSF

ZINC58563884

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 40 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) 4.69 10 -25.13 3 9 0 129 596.134 10
Mid Mid (pH 6-8) 4.69 10.47 -55.61 4 9 1 130 597.142 10
Lo Low (pH 4.5-6) 4.69 10.96 -107.81 5 9 2 132 598.15 10

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 0.32 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.20 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3500 0.19 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 39 0.26 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 0.32 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1 0.32 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 39 0.26 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 1700 0.20 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3500 0.19 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.