UCSF

ZINC13837040

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 27 Yes

Popular Name: 2-(4-methylcyclohexyl)-1-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone 2-(4-methylcyclohexyl)-1-[(3S)-3…

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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) 3.31 12.94 -15.48 0 4 0 41 368.521 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPCE-1-E Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPCE_HUMAN P48147 Prolyl Endopeptidase, Human 9 0.42 Binding ≤ 1μM
PPCE_HUMAN P48147 Prolyl Endopeptidase, Human 9 0.42 Binding ≤ 10μM

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