UCSF

ZINC16052402

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2008 29 Yes

Popular Name: N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE N-(3-(8-CYANO-4-(PHENYLAMINO)PYR…

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) 3.37 13.5 -14.76 3 9 0 120 384.403 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.50e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 990 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 0.35 0.46 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 0.35 0.46 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 990 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Condensation of Prometaphase Chromosomes
Signal transduction by L1
WNT mediated activation of DVL

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

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