UCSF

ZINC23357944

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 21 Yes

Popular Name: (2S)-1-[(2S,5R)-5-(morpholinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (2S)-1-[(2S,5R)-5-(morpholinomet…

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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) -0.12 2.78 -47.94 2 6 1 73 293.391 3 ↓
Hi High (pH 8-9.5) -0.12 1.58 -16.71 1 6 0 69 292.383 3 ↓
Lo Low (pH 4.5-6) -0.12 4.08 -44.37 2 6 1 70 293.391 3 ↓
Lo Low (pH 4.5-6) -0.12 5.11 -123.2 3 6 2 74 294.399 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 1610 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1610 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1)
Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polyp

Rings

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