UCSF

ZINC58638704

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2011 32 Yes

Popular Name: CCT-241533 CCT-241533

Find On: PubMed — Wikipedia — Google

CAS Number: [1262849-73-9]

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) 3.31 3.62 -57.34 5 8 1 113 443.499 6 ↓
Hi High (pH 8-9.5) 0.90 3.62 -8.96 2 3 0 46 192.262 2 ↓

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 190 0.29 Binding ≤ 10μM
CHK2-1-E Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 190 0.29 Binding ≤ 1μM
CHK2_HUMAN O96017 Serine/threonine-protein Kinase Chk2, Human 30 0.33 Binding ≤ 1μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 190 0.29 Binding ≤ 10μM
CHK2_HUMAN O96017 Serine/threonine-protein Kinase Chk2, Human 30 0.33 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

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

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