UCSF

ZINC40953083

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 28 Yes

Popular Name: (2S,3S,4R,5R)-N-(6-amino-6-oxo-hexyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxam (2S,3S,4R,5R)-N-(6-amino-6-oxo-h…

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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) -0.83 -2.28 -22.32 7 12 0 192 393.404 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2180 0.28 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4480 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 2180 0.28 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 4480 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of Adenylate Cyclase
DARPP-32 events
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Factors involved in megakaryocyte development and platelet production
G alpha (12/13) signalling events
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Interleukin-3, 5 and GM-CSF signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
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
Regulation of insulin secretion
Regulation of PLK1 Activity at G2/M Transition
Sema4D induced cell migration and growth-cone collapse
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway

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