UCSF

ZINC28816312

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 23 Yes

Popular Name: (2S)-1-[(2S,4S,5S)-5-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitri (2S)-1-[(2S,4S,5S)-5-methyl-4-(m…

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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) 0.54 3.81 -62.02 2 7 1 90 321.401 2 ↓
Hi High (pH 8-9.5) 0.54 2.53 -22.86 1 7 0 86 320.393 2 ↓

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 20 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 20 0.47 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 20 0.47 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

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