UCSF

ZINC64539054

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 Yes

Popular Name: 4-(3-isopropyl-5-methyl-1H-pyrazol-4-yl)-N-(5-piperazin-1-yl-2-pyridyl)pyrimidin-2-amine 4-(3-isopropyl-5-methyl-1H-pyraz…

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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) 2.48 9.31 -53.09 4 8 1 99 379.492 5 ↓
Hi High (pH 8-9.5) 2.48 8.03 -11.29 3 8 0 95 378.484 5 ↓
Lo Low (pH 4.5-6) 2.48 9.25 -95.89 5 8 2 100 380.5 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 274 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 274 0.33 Binding ≤ 1μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 274 0.33 Binding ≤ 10μM

Rings

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

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