UCSF

ZINC13648755

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 23 Yes

Popular Name: Saxagliptin Saxagliptin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 361442-04-8 , 709031-78-7 , 945667-22-1 , [361442-04-8] , [709031-78-7]

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) 0.84 2.91 -12.9 3 5 0 90 315.417 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.26e+00 g/l DrugBank-approved
therap antidiabetic MicroSource Pharmakon
therap antidiabetic, dipeptidyl peptidase–4 inhibitor MicroSource Spectrum
Target DPP-4 Selleck Chemicals

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 3 0.52 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.40 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.6 0.56 Binding ≤ 1μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 100 0.43 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 130 0.42 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 0.6 0.56 Binding ≤ 10μM
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 100 0.43 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 130 0.42 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% )