UCSF

ZINC28970405

Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 15 Yes

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) 0.23 1.56 -18.84 2 4 0 58 199.213 1
Lo Low (pH 4.5-6) 0.23 2.02 -52.44 3 4 1 59 200.221 1

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 27 0.71 Binding ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 4700 0.50 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 27 0.71 Binding ≤ 1μM
CDC7_HUMAN O00311 Cell Division Cycle 7-related Protein Kinase, Human 27 0.71 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 4700 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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