UCSF

ZINC03872984

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 35 No

Popular Name: K-252A K-252A

Find On: PubMed — Wikipedia — Google

CAS Numbers: 97161-97-2 , 99533-80-9

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) 3.43 6.8 -19.45 2 8 0 95 467.481 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.97e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.26 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.26 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 260 0.26 Binding ≤ 10μM
DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.28 Binding ≤ 10μM
KKCC2-1-E CaM-kinase Kinase Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 60 0.29 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
KPCD1-3-E Protein Kinase C Mu (cluster #3 Of 3), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
KPCD3-3-E Protein Kinase C Nu (cluster #3 Of 3), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 60 0.29 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.29 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.29 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
M3K10-1-E Mitogen-activated Protein Kinase Kinase Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
M3K11-1-E Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
M3K9-1-E Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
Q95J97-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.29 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 30 0.30 Binding ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 160 0.27 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 240 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KKCC2_HUMAN Q96RR4 CaM-kinase Kinase Beta, Human 1.8 0.35 Binding ≤ 1μM
Q95J97_RABIT Q95J97 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Rabit 0.1 0.40 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 260 0.26 Binding ≤ 1μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 30 0.30 Binding ≤ 1μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 360 0.26 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 260 0.26 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 260 0.26 Binding ≤ 1μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 100 0.28 Binding ≤ 1μM
M3K10_HUMAN Q02779 Mitogen-activated Protein Kinase Kinase Kinase 10, Human 45 0.29 Binding ≤ 1μM
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 13 0.32 Binding ≤ 1μM
M3K9_HUMAN P80192 Mitogen-activated Protein Kinase Kinase Kinase 9, Human 22 0.31 Binding ≤ 1μM
MYLK_CHICK P11799 Myosin Light Chain Kinase, Smooth Muscle, Chick 0.1 0.40 Binding ≤ 1μM
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 17 0.31 Binding ≤ 1μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 13 0.32 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 250 0.26 Binding ≤ 1μM
KPCA_RAT P05696 Protein Kinase C Alpha, Rat 60 0.29 Binding ≤ 1μM
KPCB_RAT P68403 Protein Kinase C Beta, Rat 60 0.29 Binding ≤ 1μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 250 0.26 Binding ≤ 1μM
KPCD_RAT P09215 Protein Kinase C Delta, Rat 60 0.29 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 250 0.26 Binding ≤ 1μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 250 0.26 Binding ≤ 1μM
KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 60 0.29 Binding ≤ 1μM
KPCL_RAT Q64617 Protein Kinase C Eta, Rat 60 0.29 Binding ≤ 1μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 250 0.26 Binding ≤ 1μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 60 0.29 Binding ≤ 1μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 250 0.26 Binding ≤ 1μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 250 0.26 Binding ≤ 1μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 250 0.26 Binding ≤ 1μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 250 0.26 Binding ≤ 1μM
KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 60 0.29 Binding ≤ 1μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 250 0.26 Binding ≤ 1μM
KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 60 0.29 Binding ≤ 1μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 250 0.26 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 43 0.29 Binding ≤ 1μM
KKCC2_HUMAN Q96RR4 CaM-kinase Kinase Beta, Human 1.8 0.35 Binding ≤ 10μM
Q95J97_RABIT Q95J97 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Rabit 0.1 0.40 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 260 0.26 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 30 0.30 Binding ≤ 10μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 360 0.26 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 260 0.26 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 260 0.26 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 100 0.28 Binding ≤ 10μM
M3K10_HUMAN Q02779 Mitogen-activated Protein Kinase Kinase Kinase 10, Human 45 0.29 Binding ≤ 10μM
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 13 0.32 Binding ≤ 10μM
M3K9_HUMAN P80192 Mitogen-activated Protein Kinase Kinase Kinase 9, Human 22 0.31 Binding ≤ 10μM
MYLK_CHICK P11799 Myosin Light Chain Kinase, Smooth Muscle, Chick 0.1 0.40 Binding ≤ 10μM
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 17 0.31 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 13 0.32 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 250 0.26 Binding ≤ 10μM
KPCA_RAT P05696 Protein Kinase C Alpha, Rat 60 0.29 Binding ≤ 10μM
KPCB_RAT P68403 Protein Kinase C Beta, Rat 60 0.29 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 250 0.26 Binding ≤ 10μM
KPCD_RAT P09215 Protein Kinase C Delta, Rat 60 0.29 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 250 0.26 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 250 0.26 Binding ≤ 10μM
KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 60 0.29 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 250 0.26 Binding ≤ 10μM
KPCL_RAT Q64617 Protein Kinase C Eta, Rat 60 0.29 Binding ≤ 10μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 60 0.29 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 250 0.26 Binding ≤ 10μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 250 0.26 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 250 0.26 Binding ≤ 10μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 250 0.26 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 250 0.26 Binding ≤ 10μM
KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 60 0.29 Binding ≤ 10μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 250 0.26 Binding ≤ 10μM
KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 60 0.29 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 43 0.29 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 160 0.27 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 240 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
Activation of ATR in response to replication stress
Activation of NF-kappaB in B cells
Activation of the pre-replicative complex
Apoptotic cleavage of cellular proteins
ARMS-mediated activation
Ca2+ pathway
Calmodulin induced events
CDK-mediated phosphorylation and removal of Cdc6
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
DAG and IP3 signaling
Depolymerisation of the Nuclear Lamina
Disinhibition of SNARE formation
DNA Damage/Telomere Stress Induced Senescence
Downstream TCR signaling
E2F mediated regulation of DNA replication
Effects of PIP2 hydrolysis
EGFR Transactivation by Gastrin
EPHA-mediated growth cone collapse
Factors involved in megakaryocyte development and platelet production
FCERI mediated NF-kB activation
Frs2-mediated activation
G alpha (z) signalling events
G0 and Early G1
G1/S-Specific Transcription
G2 Phase
GPVI-mediated activation cascade
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Inhibition of PKR
Integrin cell surface interactions
Interferon gamma signaling
ISG15 antiviral mechanism
Meiotic recombination
Netrin-1 signaling
Neurophilin interactions with VEGF and VEGFR
NGF-independant TRKA activation
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
p75NTR recruits signalling complexes
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
PI3K/AKT activation
PLC-gamma1 signalling
Regulation of APC/C activators between G1/S and early anaphase
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
Retrograde neurotrophin signalling
Role of DCC in regulating apoptosis
Role of phospholipids in phagocytosis
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Signaling by SCF-KIT
Signalling to p38 via RIT and RIN
Signalling to RAS
Signalling to STAT3
Smooth Muscle Contraction
Sphingolipid de novo biosynthesis
Syndecan interactions
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition)
Tight junction interactions
Trafficking of GluR2-containing AMPA receptors
TRKA activation by NGF
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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