UCSF

ZINC03820029

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 35 Yes

Popular Name: Linagliptin Linagliptin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 668270-12-0 , [668270-12-0]

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) 2.25 -4.84 -63.65 3 10 1 118 473.561 4 ↓
Mid Mid (pH 6-8) -1.80 -3.99 -111.29 4 10 2 121 474.569 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.02e-02 g/l DrugBank-approved
Therapy dipeptidypeptidase inhibitor, antidiabetic SMDC Pharmakon
Target DPP-4 Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 295 0.26 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1 0.36 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 295 0.26 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1 0.36 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 295 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Muscarinic acetylcholine receptors
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% )