UCSF

ZINC02043204

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 27 Yes

Popular Name: H-89 dihydrochloride H-89 dihydrochloride

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CAS Numbers: 127243-85-0 , 130964-39-5 , [127243-85-0]

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) 3.66 7.11 -60.04 3 5 1 76 447.378 8 ↓
Hi High (pH 8-9.5) 3.66 5.74 -13.74 2 5 0 71 446.37 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.18e-03 g/l DrugBank-experimental
Purity >98% Fluorochem
Target S6 Kinase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 2600 0.29 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 590 0.32 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 662 0.32 Binding ≤ 10μM
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.33 Binding ≤ 10μM
KAP3-1-E CAMP-dependent Protein Kinase Type II-beta Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.33 Binding ≤ 10μM
KAPCA-2-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 850 0.31 Binding ≤ 10μM
KAPCB-2-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 0.31 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.31 Binding ≤ 10μM
KGP1-1-E CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.33 Binding ≤ 10μM
KGP2-1-E CGMP-dependent Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.33 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.36 Binding ≤ 10μM
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.37 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.34 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.27 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 135 0.36 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 100 0.36 Binding ≤ 1μM
KAPCB_BOVIN P05131 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Bovin 135 0.36 Binding ≤ 1μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 480 0.33 Binding ≤ 1μM
KAP3_BOVIN P31322 CAMP-dependent Protein Kinase Type II-beta Regulatory Subunit, Bovin 480 0.33 Binding ≤ 1μM
KGP1_HUMAN Q13976 CGMP-dependent Protein Kinase 1 Beta, Human 480 0.33 Binding ≤ 1μM
KGP2_HUMAN Q13237 CGMP-dependent Protein Kinase 2, Human 480 0.33 Binding ≤ 1μM
ROCK2_RAT Q62868 Rho-associated Protein Kinase 2, Rat 270 0.34 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 270 0.34 Binding ≤ 1μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 80 0.37 Binding ≤ 1μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 120 0.36 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 300 0.34 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 200 0.35 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 1200 0.31 Binding ≤ 10μM
KAPCA_BOVIN P00517 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Bovin 135 0.36 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 1200 0.31 Binding ≤ 10μM
KAPCB_BOVIN P05131 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Bovin 135 0.36 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 480 0.33 Binding ≤ 10μM
KAP3_BOVIN P31322 CAMP-dependent Protein Kinase Type II-beta Regulatory Subunit, Bovin 480 0.33 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 1200 0.31 Binding ≤ 10μM
KGP1_HUMAN Q13976 CGMP-dependent Protein Kinase 1 Beta, Human 480 0.33 Binding ≤ 10μM
KGP2_HUMAN Q13237 CGMP-dependent Protein Kinase 2, Human 480 0.33 Binding ≤ 10μM
ROCK2_RAT Q62868 Rho-associated Protein Kinase 2, Rat 270 0.34 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 270 0.34 Binding ≤ 10μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 80 0.37 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 120 0.36 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 1600 0.30 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 300 0.34 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 200 0.35 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2100 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
Activation of PKB
AKT phosphorylates targets in the cytosol
AKT phosphorylates targets in the nucleus
AKT-mediated inactivation of FOXO1A
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
Ca2+ pathway
CD28 dependent PI3K/Akt signaling
cGMP effects
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation
CREB phosphorylation through the activation of Adenylate Cyclase
CTLA4 inhibitory signaling
DARPP-32 events
deactivation of the beta-catenin transactivating complex
Downregulation of ERBB2:ERBB3 signaling
eNOS activation
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
G alpha (12/13) signalling events
G beta:gamma signalling through PI3Kgamma
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
GPVI-mediated activation cascade
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Inhibition of TSC complex formation by PKB
Integrin alphaIIb beta3 signaling
Interleukin-3, 5 and GM-CSF signaling
KSRP destabilizes mRNA
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
NCAM signaling for neurite out-growth
Negative regulation of the PI3K/AKT network
PDE3B signalling
PIP3 activates AKT signaling
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 insulin secretion
Regulation of PLK1 Activity at G2/M Transition
S6K1 signalling
S6K1-mediated signalling
Sema4D induced cell migration and growth-cone collapse
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
Translocation of GLUT4 to the plasma membrane
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway
VEGFR2 mediated vascular permeability

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