UCSF

ZINC40955182

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 31 Yes

Popular Name: (2S)-1-[(2S)-2-amino-5-[2-(4-fluorophenyl)-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-5-yl]-5-oxo-pentano (2S)-1-[(2S)-2-amino-5-[2-(4-flu…

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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) 1.52 7.61 -72.83 3 7 1 105 442.54 5 ↓
Hi High (pH 8-9.5) 1.52 7.29 -22.24 2 7 0 103 441.532 5 ↓

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 40 0.33 Binding ≤ 10μM
DPP8-2-E Dipeptidyl Peptidase VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 40 0.33 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 1000 0.27 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 40 0.33 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 1000 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

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