UCSF

ZINC16052698

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2008 31 Yes

Popular Name: 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE 2-((9H-PURIN-6-YLTHIO)METHYL)-5-…

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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) 3.48 11.81 -22.47 1 8 0 99 450.911 5 ↓
Mid Mid (pH 6-8) 3.48 12.29 -52.07 2 8 1 100 451.919 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.41e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 180 0.30 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 180 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
Constitutive PI3K/AKT Signaling in Cancer
Interleukin receptor SHC signaling
Interleukin-3, 5 and GM-CSF signaling
PIP3 activates AKT signaling
Regulation of signaling by CBL
Synthesis of PIPs at the plasma membrane

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

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