UCSF

ZINC03797930

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 33 No

Popular Name: Ro 31-8220 Mesylate Ro 31-8220 Mesylate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 125314-64-9 , 125314-64-9; 138489-18-6 , 138489-18-6

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) 3.47 10.08 -46.88 5 7 1 111 458.567 7 ↓
Hi High (pH 8-9.5) 3.47 10.2 -15.14 4 7 0 110 457.559 7 ↓

Vendor Notes

Note Type Comments Provided By
Target PKC Selleck Chemicals
Notes Selective inhibitor of protein kinase C Apollo Scientific Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 5000 0.22 Binding ≤ 10μM
AMPH-1-B Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial Bacteria 5000 0.22 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 900 0.26 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.26 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 33 0.32 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCD1-2-E Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCD3-2-E Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KS6A3-1-E Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.33 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
SIRT1-1-E NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5100 0.22 Binding ≤ 10μM
SIRT2-3-E NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 800 0.26 Binding ≤ 10μM
SIRT3-2-E NAD-dependent Deacetylase Sirtuin 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3700 0.23 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1960 0.24 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 840 0.26 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 1770 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_BOVIN P00517 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Bovin 900 0.26 Binding ≤ 1μM
KAPCB_BOVIN P05131 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Bovin 900 0.26 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 2.8 0.36 Binding ≤ 1μM
SIRT2_HUMAN Q8IXJ6 NAD-dependent Deacetylase Sirtuin 2, Human 800 0.26 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 10 0.34 Binding ≤ 1μM
KPCA_RAT P05696 Protein Kinase C Alpha, Rat 10 0.34 Binding ≤ 1μM
KPCB_RAT P68403 Protein Kinase C Beta, Rat 10 0.34 Binding ≤ 1μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 10 0.34 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 10 0.34 Binding ≤ 1μM
KPCD_RAT P09215 Protein Kinase C Delta, Rat 10 0.34 Binding ≤ 1μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 10 0.34 Binding ≤ 1μM
KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 10 0.34 Binding ≤ 1μM
KPCL_RAT Q64617 Protein Kinase C Eta, Rat 10 0.34 Binding ≤ 1μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 10 0.34 Binding ≤ 1μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 10 0.34 Binding ≤ 1μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 10 0.34 Binding ≤ 1μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 10 0.34 Binding ≤ 1μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 10 0.34 Binding ≤ 1μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 10 0.34 Binding ≤ 1μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 10 0.34 Binding ≤ 1μM
KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 10 0.34 Binding ≤ 1μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 10 0.34 Binding ≤ 1μM
KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 10 0.34 Binding ≤ 1μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 15 0.33 Binding ≤ 1μM
KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 10 0.34 Binding ≤ 1μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 8 0.34 Binding ≤ 1μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 8 0.34 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 5000 0.22 Binding ≤ 10μM
KAPCA_BOVIN P00517 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Bovin 900 0.26 Binding ≤ 10μM
KAPCB_BOVIN P05131 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Bovin 900 0.26 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 2.8 0.36 Binding ≤ 10μM
SIRT1_HUMAN Q96EB6 NAD-dependent Deacetylase Sirtuin 1, Human 3500 0.23 Binding ≤ 10μM
SIRT2_HUMAN Q8IXJ6 NAD-dependent Deacetylase Sirtuin 2, Human 1100 0.25 Binding ≤ 10μM
SIRT3_HUMAN Q9NTG7 NAD-dependent Deacetylase Sirtuin 3, Human 3700 0.23 Binding ≤ 10μM
AMPH_ECOLI P0AD70 Penicillin-binding Protein AmpH, Ecoli 5000 0.22 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 10 0.34 Binding ≤ 10μM
KPCA_RAT P05696 Protein Kinase C Alpha, Rat 10 0.34 Binding ≤ 10μM
KPCB_RAT P68403 Protein Kinase C Beta, Rat 10 0.34 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 10 0.34 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 10 0.34 Binding ≤ 10μM
KPCD_RAT P09215 Protein Kinase C Delta, Rat 10 0.34 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 10 0.34 Binding ≤ 10μM
KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 10 0.34 Binding ≤ 10μM
KPCL_RAT Q64617 Protein Kinase C Eta, Rat 10 0.34 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 10 0.34 Binding ≤ 10μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 10 0.34 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 10 0.34 Binding ≤ 10μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 10 0.34 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 10 0.34 Binding ≤ 10μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 10 0.34 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 10 0.34 Binding ≤ 10μM
KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 10 0.34 Binding ≤ 10μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 10 0.34 Binding ≤ 10μM
KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 10 0.34 Binding ≤ 10μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 15 0.33 Binding ≤ 10μM
KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 10 0.34 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 8 0.34 Binding ≤ 10μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 8 0.34 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 840 0.26 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1960 0.24 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1770 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
Activation of NF-kappaB in B cells
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
Apoptotic cleavage of cellular proteins
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Ca2+ pathway
Calmodulin induced events
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation
CREB phosphorylation through the activation of Adenylate Cyclase
CREB phosphorylation through the activation of Ras
CRMPs in Sema3A signaling
DAG and IP3 signaling
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
Disinhibition of SNARE formation
Downstream TCR signaling
Effects of PIP2 hydrolysis
EGFR Transactivation by Gastrin
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
FCERI mediated NF-kB activation
G alpha (z) signalling events
Gastrin-CREB signalling pathway via PKC and MAPK
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
GPVI-mediated activation cascade
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Interferon gamma signaling
Interleukin-3, 5 and GM-CSF signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
misspliced GSK3beta mutants stabilize beta-catenin
NCAM signaling for neurite out-growth
Netrin-1 signaling
p75NTR recruits signalling complexes
PKA activation
PKA activation in glucagon signalling
PKA-mediated phosphorylation of CREB
PKA-mediated phosphorylation of key metabolic factors
Rap1 signalling
Recruitment of mitotic centrosome proteins and complexes
Recycling pathway of L1
Regulation of HSF1-mediated heat shock response
Regulation of insulin secretion
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Response to elevated platelet cytosolic Ca2+
Role of phospholipids in phagocytosis
RSK activation
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
S6K1 signalling
S6K1-mediated signalling
Senescence-Associated Secretory Phenotype (SASP)
Signaling by SCF-KIT
SIRT1 negatively regulates rRNA Expression
Sphingolipid de novo biosynthesis
Syndecan interactions
T41 mutants of beta-catenin aren't phosphorylated
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition)
Tight junction interactions
Trafficking of GluR2-containing AMPA receptors
Transcriptional activation of mitochondrial biogenesis
truncations of AMER1 destabilize the destruction complex
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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

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