UCSF

ZINC58638454

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2011 25 Yes

Popular Name: CX-4945 CX-4945

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1009820-21-6 , 1009820-21-6 (parent) , [100982-02-3] , [1009820-21-6]

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) 5.14 10.5 -55.54 1 5 -1 78 348.769 3 ↓
Hi High (pH 8-9.5) 1.84 5.03 -92.09 7 8 2 122 456.497 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Target PKC Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.41 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.41 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.41 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.41 Binding ≤ 10μM
CLK3-1-E Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.41 Binding ≤ 10μM
CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.41 Binding ≤ 10μM
HIPK3-1-E Homeodomain-interacting Protein Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.41 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.41 Binding ≤ 10μM
TBK1-1-E Serine/threonine-protein Kinase TBK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.42 Binding ≤ 10μM
Z103203-2-O A375 (cluster #2 Of 3), Other Other 3900 0.30 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 5300 0.30 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 8900 0.28 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 2100 0.32 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3000 0.31 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 2200 0.32 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2500 0.31 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 4700 0.30 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 6400 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 1 0.50 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 56 0.41 Binding ≤ 1μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 17 0.44 Binding ≤ 1μM
CLK3_HUMAN P49761 Dual Specificity Protein Kinase CLK3, Human 41 0.41 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 56 0.41 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 56 0.41 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 56 0.41 Binding ≤ 1μM
HIPK3_HUMAN Q9H422 Homeodomain-interacting Protein Kinase 3, Human 45 0.41 Binding ≤ 1μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 46 0.41 Binding ≤ 1μM
TBK1_HUMAN Q9UHD2 Serine/threonine-protein Kinase TBK1, Human 35 0.42 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 55 0.41 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 1 0.50 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 56 0.41 Binding ≤ 10μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 17 0.44 Binding ≤ 10μM
CLK3_HUMAN P49761 Dual Specificity Protein Kinase CLK3, Human 41 0.41 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 56 0.41 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 56 0.41 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 56 0.41 Binding ≤ 10μM
HIPK3_HUMAN Q9H422 Homeodomain-interacting Protein Kinase 3, Human 45 0.41 Binding ≤ 10μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 46 0.41 Binding ≤ 10μM
TBK1_HUMAN Q9UHD2 Serine/threonine-protein Kinase TBK1, Human 35 0.42 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 55 0.41 Binding ≤ 10μM
Z103203 Z103203 A375 3900 0.30 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3000 0.31 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2200 0.32 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 2500 0.31 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 5300 0.30 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 4700 0.30 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 8900 0.28 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 6400 0.29 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2100 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon
Activation of NIMA Kinases NEK9, NEK6, NEK7
APC/C:Cdc20 mediated degradation of Cyclin B
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
Cyclin A/B1 associated events during G2/M transition
Cyclin B2 mediated events
Depolymerisation of the Nuclear Lamina
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERK1 activation
G0 and Early G1
G1/S-Specific Transcription
G2/M DNA replication checkpoint
Golgi Cisternae Pericentriolar Stack Reorganization
IRF3 mediated activation of type 1 IFN
IRF3-mediated induction of type I IFN
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Negative regulators of RIG-I/MDA5 signaling
Nuclear Pore Complex (NPC) Disassembly
Phosphorylation of Emi1
Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com
Phosphorylation of the APC/C
Polo-like kinase mediated events
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of innate immune responses to cytosolic DNA
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Role of DCC in regulating apoptosis
Signal transduction by L1
STAT6-mediated induction of chemokines
TRAF3-dependent IRF activation pathway
TRAF6 mediated IRF7 activation
WNT mediated activation of DVL

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

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