UCSF

ZINC08183774

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 3rd, 2006 18 No

Popular Name: 4-benzyl-1-(2-chloropropanoyl)piperidine 4-benzyl-1-(2-chloropropanoyl)pi…

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CAS Numbers: , 260253-94-9

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) 3.21 0.9 -7.4 0 2 0 20 265.784 3 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDK1-3-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.43 Binding ≤ 10μM
PDK2-1-E Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDK1_RAT Q63065 Pyruvate Dehydrogenase Kinase Isoform 1, Rat 2600 0.43 Binding ≤ 10μM
PDK2_RAT Q64536 Pyruvate Dehydrogenase Kinase Isoform 2, Rat 2600 0.43 Binding ≤ 10μM

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