UCSF

ZINC40442496

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 26 Yes

Popular Name: AZD 5438 AZD 5438

Find On: PubMed — Wikipedia — Google

CAS Numbers: 602306-29-6 , [602306-29-6]

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) 1.63 8.32 -41.84 2 7 1 91 372.474 5 ↓
Mid Mid (pH 6-8) 1.63 7.85 -19.57 1 7 0 90 371.466 5 ↓

Vendor Notes

Note Type Comments Provided By
Target CDK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.41 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 62 0.39 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 800 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA2_HUMAN P20248 Cyclin A2, Human 45 0.40 Binding ≤ 1μM
CCNT1_HUMAN O60563 Cyclin T1, Human 20 0.41 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 62 0.39 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 6 0.44 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 450 0.34 Binding ≤ 1μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 21 0.41 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 6 0.44 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 16 0.42 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 45 0.40 Binding ≤ 10μM
CCNT1_HUMAN O60563 Cyclin T1, Human 20 0.41 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 62 0.39 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 6 0.44 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 450 0.34 Binding ≤ 10μM
CCND3_HUMAN P30281 G1/S-specific Cyclin D3, Human 21 0.41 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 6 0.44 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 16 0.42 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3200 0.30 Binding ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 630 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of NIMA Kinases NEK9, NEK6, NEK7
Activation of the pre-replicative complex
APC/C:Cdc20 mediated degradation of Cyclin B
CDK-mediated phosphorylation and removal of Cdc6
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Cyclin D associated events in G1
Cyclin E associated events during G1/S transition
Depolymerisation of the Nuclear Lamina
DNA Damage/Telomere Stress Induced Senescence
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERK1 activation
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
G1/S-Specific Transcription
G2 Phase
G2/M DNA replication checkpoint
Golgi Cisternae Pericentriolar Stack Reorganization
HIV elongation arrest and recovery
Interactions of Tat with host cellular proteins
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Meiotic recombination
Nuclear Pore Complex (NPC) Disassembly
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p53-Dependent G1 DNA Damage Response
Pausing and recovery of HIV elongation
Pausing and recovery of Tat-mediated HIV elongation
Phosphorylation of Emi1
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com
Phosphorylation of the APC/C
Polo-like kinase mediated events
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
RMTs methylate histone arginines
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
Transcriptional regulation of white adipocyte differentiation
Ubiquitin-dependent degradation of Cyclin D1
Voltage gated Potassium channels

Rings

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

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