UCSF

ZINC40411135

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 24 No

Popular Name: (5Z)-2-(benzylamino)-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylene)thiazol-4-one (5Z)-2-(benzylamino)-5-(1H-pyrro…

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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) 2.67 6.9 -15.68 2 5 0 71 334.404 4 ↓
Hi High (pH 8-9.5) 2.67 5.92 -44.62 1 5 -1 73 333.396 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDC7-1-E Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.46 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 320 0.38 Functional ≤ 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 50 0.43 Binding ≤ 1μM
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 9 0.47 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 50 0.43 Binding ≤ 1μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 15 0.46 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 50 0.43 Binding ≤ 10μM
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 9 0.47 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 50 0.43 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 15 0.46 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 320 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the pre-replicative complex
CDK-mediated phosphorylation and removal of Cdc6
CREB phosphorylation through the activation of Adenylate Cyclase
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
DARPP-32 events
DNA Damage/Telomere Stress Induced Senescence
Factors involved in megakaryocyte development and platelet production
Formation of HIV elongation complex in the absence of HIV Tat
Formation of HIV-1 elongation complex containing HIV-1 Tat
Formation of RNA Pol II elongation complex
G0 and Early G1
G2 Phase
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
HIV elongation arrest and recovery
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Interactions of Tat with host cellular proteins
Interleukin-3, 5 and GM-CSF signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Meiotic recombination
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Pausing and recovery of HIV elongation
Pausing and recovery of Tat-mediated HIV elongation
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
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 APC/C activators between G1/S and early anaphase
Regulation of insulin secretion
Regulation of PLK1 Activity at G2/M Transition
RNA Polymerase II Pre-transcription Events
RNA Polymerase II Transcription Elongation
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
Tat-mediated elongation of the HIV-1 transcript
Tat-mediated HIV elongation arrest and recovery
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway

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