UCSF

ZINC64550013

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: 2-[4-(dimethylsulfamoyl)phenyl]-4-[[(3S)-3-piperidyl]amino]thieno[3,2-c]pyridine-7-carboxamide 2-[4-(dimethylsulfamoyl)phenyl]-…

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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) 1.65 3.76 -65.19 5 8 1 122 460.605 6 ↓
Lo Low (pH 4.5-6) 1.65 4.03 -129.92 6 8 2 123 461.613 6 ↓

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 16 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 16 0.35 Binding ≤ 1μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 16 0.35 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% )

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