UCSF

ZINC16052718

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2008 16 Yes

Popular Name: PHA-767491 PHA-767491

Find On: PubMed — Wikipedia — Google

CAS Numbers: 845714-00-3 , 942425-68-5 , [845714-00-3]

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) 0.64 2.58 -15.17 2 4 0 58 213.24 1 ↓
Lo Low (pH 4.5-6) 0.64 2.88 -44.62 3 4 1 59 214.248 1 ↓

Vendor Notes

Note Type Comments Provided By
Target CDK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDC7-1-E Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.70 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.58 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 240 0.58 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.55 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.65 Binding ≤ 10μM
CHK2-1-E Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 220 0.58 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3010 0.48 Binding ≤ 10μM
KS6A5-2-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 2340 0.49 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.55 Binding ≤ 10μM
MAPK5-1-E MAP Kinase-activated Protein Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2670 0.49 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 171 0.59 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.53 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 5000 0.46 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 5870 0.46 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1330 0.51 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 4590 0.47 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 860 0.53 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 1200 0.52 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2670 0.49 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 1490 0.51 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 970 0.53 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 1100 0.52 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 3200 0.48 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1830 0.50 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 3810 0.47 Functional ≤ 10μM
Z80335-1-O NHDF (cluster #1 Of 2), Other Other 1600 0.51 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 10 0.70 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 170 0.59 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 240 0.58 Binding ≤ 1μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 460 0.55 Binding ≤ 1μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 34 0.65 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 220 0.58 Binding ≤ 1μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 171 0.59 Binding ≤ 1μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 171 0.59 Binding ≤ 1μM
MAPK5_HUMAN Q8IW41 MAP Kinase-activated Protein Kinase 5, Human 500 0.55 Binding ≤ 1μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 980 0.53 Binding ≤ 1μM
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 10 0.70 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 170 0.59 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 240 0.58 Binding ≤ 10μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 460 0.55 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 34 0.65 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 220 0.58 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 171 0.59 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 171 0.59 Binding ≤ 10μM
MAPK5_HUMAN Q8IW41 MAP Kinase-activated Protein Kinase 5, Human 500 0.55 Binding ≤ 10μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 2670 0.49 Binding ≤ 10μM
KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 3010 0.48 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 2340 0.49 Binding ≤ 10μM
CHK2_HUMAN O96017 Serine/threonine-protein Kinase Chk2, Human 1100 0.52 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 980 0.53 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1070 0.52 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 970 0.53 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 3810 0.47 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1830 0.50 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 5000 0.46 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3200 0.48 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 5870 0.46 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1300 0.52 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 4590 0.47 Functional ≤ 10μM
Z80466 Z80466 SF268 860 0.53 Functional ≤ 10μM
Z80525 Z80525 SW48 1200 0.52 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 2670 0.49 Functional ≤ 10μM
Z80561 Z80561 U2OS (Osteosarcoma Cells) 1490 0.51 Functional ≤ 10μM
Z80335 Z80335 NHDF 1580 0.51 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of ATR in response to replication stress
Activation of NIMA Kinases NEK9, NEK6, NEK7
Activation of the pre-replicative complex
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
APC/C:Cdc20 mediated degradation of Cyclin B
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
CDK-mediated phosphorylation and removal of Cdc6
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation
CRMPs in Sema3A signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Cyclin E associated events during G1/S transition
DARPP-32 events
Degradation of beta-catenin by the destruction complex
Depolymerisation of the Nuclear Lamina
disassembly of the destruction complex and recruitment of AXIN to the membrane
DNA Damage/Telomere Stress Induced Senescence
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERK/MAPK targets
ERK1 activation
Factors involved in megakaryocyte development and platelet production
Formation of HIV elongation complex in the absence of HIV Tat
Formation of HIV-1 elongation complex containing HIV-1 Tat
Formation of RNA Pol II elongation complex
G0 and Early G1
G1/S-Specific Transcription
G2 Phase
G2/M DNA replication checkpoint
Golgi Cisternae Pericentriolar Stack Reorganization
HIV elongation arrest and recovery
Interactions of Tat with host cellular proteins
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Meiotic recombination
misspliced GSK3beta mutants stabilize beta-catenin
Mitotic Metaphase/Anaphase Transition
Mitotic Prometaphase
Mitotic Telophase/Cytokinesis
NCAM signaling for neurite out-growth
Nuclear Pore Complex (NPC) Disassembly
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p38MAPK events
p53-Dependent G1 DNA Damage Response
Pausing and recovery of HIV elongation
Pausing and recovery of Tat-mediated HIV elongation
Phosphorylation of Emi1
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
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
Recycling pathway of L1
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
RNA Polymerase II Pre-transcription Events
RNA Polymerase II Transcription Elongation
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Separation of Sister Chromatids
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
Spry regulation of FGF signaling
Synthesis of Leukotrienes (LT) and Eoxins (EX)
T41 mutants of beta-catenin aren't phosphorylated
Tat-mediated elongation of the HIV-1 transcript
Tat-mediated HIV elongation arrest and recovery
Tristetraprolin (TTP) destabilizes mRNA
truncations of AMER1 destabilize the destruction complex
VEGFA-VEGFR2 Pathway

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

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