UCSF

ZINC03939511

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 33 Yes

CAS Numbers: 660868-91-7 , [660868-91-7]

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) 4.09 0.74 -14.76 2 7 0 88 477.464 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.23 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.26 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.29 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.34 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 92 0.30 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 558 0.27 Functional ≤ 10μM
Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 601 0.26 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 6820 0.22 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 398 0.27 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 411 0.27 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 699 0.26 Functional ≤ 10μM
Z80961-1-O HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 678 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 620 0.26 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 160 0.29 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 2 0.37 Binding ≤ 1μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 9 0.34 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 360 0.27 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 92 0.30 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 620 0.26 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 160 0.29 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 4800 0.23 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 2 0.37 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 9 0.34 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 360 0.27 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 92 0.30 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 411 0.27 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 699 0.26 Functional ≤ 10μM
Z80961 Z80961 HN5 (Squamous Cell Carcinoma) 678 0.26 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 558 0.27 Functional ≤ 10μM
Z80330 Z80330 NCI-N87 601 0.26 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 6820 0.22 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 398 0.27 Functional ≤ 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
Constitutive PI3K/AKT Signaling in Cancer
Cyclin A/B1 associated events during G2/M transition
Downstream signal transduction
EPHA-mediated growth cone collapse
Golgi Cisternae Pericentriolar Stack Reorganization
Integrin cell surface interactions
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
Neurophilin interactions with VEGF and VEGFR
Phosphorylation of Emi1
Phosphorylation of the APC/C
PIP3 activates AKT signaling
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
Signaling by PDGF
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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

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