UCSF

ZINC01487129

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 26 Yes

CAS Numbers: 193746-75-7 , [193746-75-7]

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) 1.66 6.78 -63.27 2 6 1 69 354.409 4
Mid Mid (pH 6-8) 1.66 7.23 -119.41 3 6 2 71 355.417 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HSPB1-1-E Heat Shock Protein Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.37 Binding ≤ 10μM
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 83 0.38 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.42 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 170 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HSPB1_HUMAN P04792 Heat Shock Protein Beta-1, Human 160 0.37 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 130 0.37 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 83 0.38 Binding ≤ 1μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 17 0.42 Binding ≤ 1μM
HSPB1_HUMAN P04792 Heat Shock Protein Beta-1, Human 160 0.37 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 130 0.37 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 83 0.38 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 17 0.42 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 170 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
activated TAK1 mediates p38 MAPK activation
Activation of NF-kappaB in B cells
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
ADP signalling through P2Y purinoceptor 1
AUF1 (hnRNP D0) destabilizes mRNA
Ca2+ pathway
Calmodulin induced events
CDO in myogenesis
Depolymerisation of the Nuclear Lamina
Disinhibition of SNARE formation
DSCAM interactions
EGFR Transactivation by Gastrin
ERK/MAPK targets
G alpha (z) signalling events
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
KSRP destabilizes mRNA
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
Signaling by SCF-KIT
Syndecan interactions
Trafficking of GluR2-containing AMPA receptors
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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