UCSF

ZINC13523046

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 22 Yes

Popular Name: Vildagliptin Vildagliptin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 127254-12-0 , 127254-12-0; 274901-16-5 , 274901-16-5 , [274901-16-5]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.42 4.11 -49.86 3 5 1 81 304.414 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.75e+00 g/l DrugBank-approved
Purity 95+% Matrix Scientific
biological_use Anti-hyperglycemic agent IBScreen Bioactives
Indications antidiabetic KeyOrganics Bioactives
mechanism Dipeptidyl peptidase-4 (DPP-4) inhibitor IBScreen Bioactives
Target DPP-4 Selleck Chemicals
Warnings IRRITANT Matrix Scientific
Indications type II diabetes KeyOrganics Bioactives

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 4 0.53 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.32 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.58 0.59 Binding ≤ 1μM
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 2.3 0.55 Binding ≤ 1μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 230 0.42 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.58 0.59 Binding ≤ 10μM
DPP4_RAT P14740 Dipeptidyl Peptidase IV, Rat 2.3 0.55 Binding ≤ 10μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 1200 0.38 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 1342 0.37 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% )