UCSF

ZINC39001860

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2010 17 Yes

Popular Name: [4-(9H-purin-6-yl)morpholin-2-yl]methanamine dihydrochloride [4-(9H-purin-6-yl)morpholin-2-yl…

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CAS Number: 1394770-01-4

Other Names:

MFCD22392098

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) -0.51 3.28 -48.72 4 7 1 95 235.271 2 ↓
Hi High (pH 8-9.5) -0.51 2.78 -65.56 3 7 0 93 234.263 2 ↓
Hi High (pH 8-9.5) -0.51 2.9 -10.41 3 7 0 93 234.263 2 ↓
Lo Low (pH 4.5-6) -0.51 2.81 -87.81 5 7 2 96 236.279 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 9200 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 9200 0.41 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% )