UCSF

ZINC34285231

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2009 26 Yes

Popular Name: (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol (2R)-2-{[4-(benzylamino)-8-(1-me…

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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) 3.24 11.02 -8.91 3 7 0 87 354.458 8 ↓
Mid Mid (pH 6-8) 3.24 11.51 -24.58 4 7 1 89 355.466 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.32e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.39 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.40 Binding ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 7600 0.28 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 40 0.40 Binding ≤ 1μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 70 0.39 Binding ≤ 1μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 500 0.34 Binding ≤ 1μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 43 0.40 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 40 0.40 Binding ≤ 10μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 70 0.39 Binding ≤ 10μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 500 0.34 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 43 0.40 Binding ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 7600 0.28 ADME/T ≤ 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
CRMPs in Sema3A signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin D associated events in G1
Cyclin E associated events during G1/S transition
DARPP-32 events
DNA Damage/Telomere Stress Induced Senescence
Dual incision reaction in GG-NER
Dual incision reaction in TC-NER
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 incision complex in GG-NER
Formation of RNA Pol II elongation complex
Formation of the Early Elongation Complex
Formation of the HIV-1 Early Elongation Complex
Formation of transcription-coupled NER (TC-NER) repair complex
G0 and Early G1
G2 Phase
HIV elongation arrest and recovery
HIV Transcription Initiation
Interactions of Tat with host cellular proteins
Meiotic recombination
mRNA Capping
NoRC negatively regulates rRNA expression
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
Regulation of APC/C activators between G1/S and early anaphase
RNA Pol II CTD phosphorylation and interaction with CE
RNA Polymerase I Chain Elongation
RNA Polymerase I Promoter Escape
RNA Polymerase I Transcription Initiation
RNA Polymerase I Transcription Termination
RNA Polymerase II HIV Promoter Escape
RNA Polymerase II Pre-transcription Events
RNA Polymerase II Promoter Escape
RNA Polymerase II Transcription Elongation
RNA Polymerase II Transcription Initiation
RNA Polymerase II Transcription Initiation And Promoter Clearance
RNA Polymerase II Transcription Pre-Initiation And Promoter Opening
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
Transcription of the HIV genome

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