UCSF

ZINC64539084

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: N-(5-piperazin-1-yl-2-pyridyl)-4-[3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-amine N-(5-piperazin-1-yl-2-pyridyl)-4…

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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) 2.11 8.47 -57.7 4 8 1 99 391.381 5 ↓
Hi High (pH 8-9.5) 2.11 8.33 -75.09 3 8 0 98 390.373 5 ↓
Lo Low (pH 4.5-6) 2.11 8.31 -95.39 5 8 2 100 392.389 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 37 0.37 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 5422 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 37 0.37 Binding ≤ 1μM
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 5422 0.26 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 37 0.37 Binding ≤ 10μM

Rings

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

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