UCSF

ZINC13680353

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 37 Yes

Popular Name: N-(3-fluorophenyl)-2-[2-[[7-[3-(2-hydroxyethylamino)propoxy]-6-methoxy-quinazolin-4-yl]amino]thiazol N-(3-fluorophenyl)-2-[2-[[7-[3-(…

Find On: PubMed — Wikipedia — Google

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) 2.76 8.07 -58.75 5 10 1 135 527.602 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.31 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
INCE-1-E Inner Centromere Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
INCE_HUMAN Q9NQS7 Inner Centromere Protein, Human 1 0.34 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 5 0.31 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1 0.34 Binding ≤ 1μM
INCE_HUMAN Q9NQS7 Inner Centromere Protein, Human 1 0.34 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 5 0.31 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1 0.34 Binding ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 80 0.27 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

Rings

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

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