UCSF

ZINC00582575

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 27 Yes

Popular Name: Purvalanol A Purvalanol A

Find On: PubMed — Wikipedia — Google

CAS Numbers: 212844-53-6 , 212844-53-6; 220792-00-7 , 220792-00-7

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) 5.28 10.24 -10.66 3 7 0 88 388.903 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.57e-02 g/l DrugBank-experimental
Purity >99% Fluorochem
PUBCHEM_PATENT_ID EP1040204A1 IBM Patent Data
Patent Database Links EP1925306; US2007270362; US2007270442; WO2005047526 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.37 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.37 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.39 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.39 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 70 0.37 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 850 0.31 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.37 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
MK03-1-E MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
PAK4-1-E Serine/threonine-protein Kinase PAK 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.36 Binding ≤ 10μM
Q17066-1-E Cdc2 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.33 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.34 Binding ≤ 10μM
CDK1-1-F Cyclin-dependent Kinase 1 (cluster #1 Of 1), Fungal Fungi 80 0.37 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 850 0.31 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 9200 0.26 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 9000 0.26 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 7400 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q17066_ASTPE Q17066 Cdc2, Astpe 40 0.38 Binding ≤ 1μM
CDK1_YEAST P00546 Cell Division Control Protein 28, Yeast 80 0.37 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 70 0.37 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 30 0.39 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 4 0.44 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 30 0.39 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 850 0.31 Binding ≤ 1μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 850 0.31 Binding ≤ 1μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 75 0.37 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 35 0.39 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 35 0.39 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 4 0.44 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 4 0.44 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 4 0.44 Binding ≤ 1μM
PAK4_HUMAN O96013 Serine/threonine-protein Kinase PAK 4, Human 130 0.36 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 240 0.34 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 9000 0.26 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 9000 0.26 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 9000 0.26 Binding ≤ 10μM
Q17066_ASTPE Q17066 Cdc2, Astpe 40 0.38 Binding ≤ 10μM
CDK1_YEAST P00546 Cell Division Control Protein 28, Yeast 80 0.37 Binding ≤ 10μM
CCNA1_HUMAN P78396 Cyclin A1, Human 70 0.37 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 30 0.39 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 4 0.44 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 30 0.39 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 850 0.31 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 850 0.31 Binding ≤ 10μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 75 0.37 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 35 0.39 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 35 0.39 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 4 0.44 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 4 0.44 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 4 0.44 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 5000 0.27 Binding ≤ 10μM
MK03_HUMAN P27361 MAP Kinase ERK1, Human 9000 0.26 Binding ≤ 10μM
PAK4_HUMAN O96013 Serine/threonine-protein Kinase PAK 4, Human 130 0.36 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 240 0.34 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 7400 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 9000 0.26 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2600 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of NIMA Kinases NEK9, NEK6, NEK7
Activation of Rac
Activation of the AP-1 family of transcription factors
Activation of the pre-replicative complex
Advanced glycosylation endproduct receptor signaling
APC/C:Cdc20 mediated degradation of Cyclin B
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
CREB phosphorylation through the activation of Adenylate Cyclase
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 D associated events in G1
Cyclin E associated events during G1/S transition
DARPP-32 events
Depolymerisation of the Nuclear Lamina
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
ERKs are inactivated
Factors involved in megakaryocyte development and platelet production
FCERI mediated MAPK activation
G0 and Early G1
G1/S-Specific Transcription
G2 Phase
G2/M DNA replication checkpoint
Gastrin-CREB signalling pathway via PKC and MAPK
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
Golgi Cisternae Pericentriolar Stack Reorganization
Growth hormone receptor signaling
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Insulin receptor recycling
Interleukin-3, 5 and GM-CSF signaling
IRS activation
ISG15 antiviral mechanism
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Meiotic recombination
NCAM signaling for neurite out-growth
Negative regulation of FGFR signaling
Nuclear Pore Complex (NPC) Disassembly
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p53-Dependent G1 DNA Damage Response
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
PKA activation
PKA activation in glucagon signalling
PKA-mediated phosphorylation of CREB
PKA-mediated phosphorylation of key metabolic factors
Polo-like kinase mediated events
Rap1 signalling
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of actin dynamics for phagocytic cup formation
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of insulin secretion
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
RMTs methylate histone arginines
RNA Polymerase I Promoter Opening
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
SHC activation
Signal attenuation
Signal transduction by L1
Signaling by ERBB2
Signaling by FGFR
Signaling by Insulin receptor
Thrombin signalling through proteinase activated receptors (PARs)
Transcriptional regulation of white adipocyte differentiation
Ubiquitin-dependent degradation of Cyclin D1
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway

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