UCSF

ZINC23357938

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 35 No

Popular Name: piperazin-1-ylmethylBLAHdione piperazin-1-ylmethylBLAHdione

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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) 3.40 7.22 -53.95 4 7 1 91 464.549 2 ↓
Hi High (pH 8-9.5) 3.40 5.81 -15.42 3 7 0 86 463.541 2 ↓

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 65 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 65 0.29 Binding ≤ 1μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 65 0.29 Binding ≤ 10μM

Rings

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

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