UCSF

ZINC45245785

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2010 32 Yes

Popular Name: 4-(2-anilino-5-methyl-pyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-(m-tolyl)ethyl]-1H-pyrrole-2-carboxamide 4-(2-anilino-5-methyl-pyrimidin-…

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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) 4.08 9.2 -17.97 4 7 0 103 427.508 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.32 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 69 0.31 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 40 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 69 0.31 Binding ≤ 1μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 2 0.38 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 45 0.32 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 69 0.31 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 2 0.38 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 45 0.32 Binding ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 40 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the AP-1 family of transcription factors
Activation of the pre-replicative complex
Advanced glycosylation endproduct receptor signaling
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
CDK-mediated phosphorylation and removal of Cdc6
CREB phosphorylation through the activation of Ras
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
DNA Damage/Telomere Stress Induced Senescence
ERK/MAPK targets
ERK2 activation
ERKs are inactivated
Factors involved in megakaryocyte development and platelet production
FCERI mediated MAPK activation
G0 and Early G1
G2 Phase
Gastrin-CREB signalling pathway via PKC and MAPK
Golgi Cisternae Pericentriolar Stack Reorganization
Growth hormone receptor signaling
Meiotic recombination
NCAM signaling for neurite out-growth
Negative regulation of FGFR signaling
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p53-Dependent G1 DNA Damage Response
phospho-PLA2 pathway
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Recycling pathway of L1
Regulation of actin dynamics for phagocytic cup formation
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of PLK1 Activity at G2/M Transition
RSK activation
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Signal attenuation
Signal transduction by L1
Signaling by FGFR
Thrombin signalling through proteinase activated receptors (PARs)

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