UCSF

ZINC13684070

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 No

Popular Name: [(2S,5E)-2-(hydroxymethyl)-5-(3-isobutyl-5-methyl-hexylidene)-6-oxo-tetrahydropyran-2-yl]methyl [(2S,5E)-2-(hydroxymethyl)-5-(3-…

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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) 6.59 13.25 -15.26 1 5 0 73 410.595 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-2-E Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic Eukaryotes 147 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 147 0.33 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 147 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
Ca2+ pathway
Calmodulin induced events
Depolymerisation of the Nuclear Lamina
Disinhibition of SNARE formation
EGFR Transactivation by Gastrin
G alpha (z) signalling events
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
Signaling by SCF-KIT
Syndecan interactions
Trafficking of GluR2-containing AMPA receptors
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

Rings

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

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