UCSF

ZINC22067501

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 38 Yes

Popular Name: N-[4-[[6-Methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]amino]phenyl]benzamide N-[4-[[6-Methoxy-7-[3-(4-morphol…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 331771-20-1 , [331771-20-1]

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) 4.31 10.31 -16.66 2 9 0 98 513.598 10 ↓

Vendor Notes

Note Type Comments Provided By
Target Aurora Kinase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-3-E Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.25 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 198 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 100 0.26 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 100 0.26 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 100 0.26 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 100 0.26 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 198 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Mitotic Prometaphase
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids

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

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