UCSF

ZINC19597285

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2008 19 No

Popular Name: 6-methyl-4-(2-thienyl)-2-thioxo-1,2,5,6,7,8-hexahydro[1,6]naphthyridine-3-carbonitrile 6-methyl-4-(2-thienyl)-2-thioxo-…

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Other Names:

MFCD00472864

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) 2.88 5.73 -46.22 0 3 -1 40 286.405 1 ↓

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 1400 0.43 Binding ≤ 10μM
PMYT1-1-E Tyrosine- And Threonine-specific Cdc2-inhibitory Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.44 Binding ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 8000 0.38 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 8000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 1400 0.43 Binding ≤ 10μM
PMYT1_HUMAN Q99640 Tyrosine- And Threonine-specific Cdc2-inhibitory Kinase, Human 1200 0.44 Binding ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 8000 0.38 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 8000 0.38 Functional ≤ 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
Cyclin A/B1 associated events during G2/M transition
Cyclin E associated events during G1/S transition
G2/M DNA damage checkpoint
G2/M DNA replication checkpoint
Polo-like kinase mediated events
Signaling by SCF-KIT
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A

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

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