UCSF

ZINC40972409

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 20 Yes

Popular Name: (6S)-2-(2-aminopyrimidin-4-yl)-6-isopropyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (6S)-2-(2-aminopyrimidin-4-yl)-6…

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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) 0.79 4.06 -18.81 4 6 0 97 271.324 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDC7-1-E Cell Division Cycle 7-related Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 1300 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 12 0.55 Binding ≤ 1μM
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 12 0.55 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1300 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the pre-replicative complex

Rings

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