UCSF

ZINC23358625

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 28 Yes

Popular Name: 3-(5-cyanopyrazin-2-yl)-1-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea 3-(5-cyanopyrazin-2-yl)-1-[2-met…

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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) 1.23 4.56 -48.02 3 9 1 108 382.448 5 ↓
Mid Mid (pH 6-8) 1.23 4.49 -51.45 3 9 1 108 382.448 5 ↓
Mid Mid (pH 6-8) 1.23 2.09 -17.91 2 9 0 106 381.44 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 73 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 73 0.36 Binding ≤ 1μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 73 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
G2/M DNA damage checkpoint
Signaling by SCF-KIT
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A

Rings

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