UCSF

ZINC14949353

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 16 Yes

Popular Name: (2S)-2-amino-2-cyclohexyl-1-(1-piperidyl)ethanone (2S)-2-amino-2-cyclohexyl-1-(1-p…

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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) 1.72 4.63 -46.05 3 3 1 48 225.356 2 ↓
Hi High (pH 8-9.5) 1.72 4.35 -5.59 2 3 0 46 224.348 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP2-2-E Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 9900 0.44 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 1148 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP2_HUMAN Q9UHL4 Dipeptidyl Peptidase II, Human 9900 0.44 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 1148 0.52 Binding ≤ 10μM

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