UCSF

ZINC71297124

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2011 31 Yes

Popular Name: 3-amino-6-[4-[(1R)-2-(dimethylamino)-1-methyl-ethyl]sulfonylphenyl]-N-phenyl-pyrazine-2-carboxamide 3-amino-6-[4-[(1R)-2-(dimethylam…

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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) 1.90 6.27 -47.57 4 8 1 119 440.549 7 ↓
Mid Mid (pH 6-8) 1.90 4.18 -15.12 3 8 0 118 439.541 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1100 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATR_HUMAN Q13535 Serine-protein Kinase ATR, Human 12 0.36 Binding ≤ 1μM
ATR_HUMAN Q13535 Serine-protein Kinase ATR, Human 12 0.36 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1100 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
G2/M DNA damage checkpoint
Meiotic synapsis
Regulation of HSF1-mediated heat shock response
Regulation of the Fanconi anemia pathway

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

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