UCSF

ZINC66066385

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 37 No

Popular Name: 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]thiazolidine-2-carbonyl]amino]methyl] 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(…

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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) 3.15 9.86 -83.17 4 8 0 126 539.576 10 ↓
Hi High (pH 8-9.5) 3.15 9.56 -58.14 3 8 -1 125 538.568 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 56 0.27 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 56 0.27 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% )

No pre-computed analogs available. Try a structural similarity search.