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Linagliptin

2D Structure
3D Structure
Source:
General
Identifier MM16617
SMILES CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey LTXREWYXXSTFRX-UHFFFAOYSA-N
MW [Da] 472.55

Automatically obtained from RDkit software.
LogP 1.15

Automatically obtained from RDkit software.
Links

PubChem

 10096344

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 CHEMBL237500
Similar entries
7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
Similarity: 0.5862
Similarity to 7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
Tanimoto metric 0.5862
Cosine metric 0.748
Dice metric 0.7392
MW:
370.48
PI:
5
Total passive interactions
Linagliptin
 2
7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
 5
LogP:
2.72
AI:
0
Total active interactions
Linagliptin
 1
7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
 0
Pentoxifylline
Similarity: 0.5645
Similarity to Pentoxifylline
Tanimoto metric 0.5645
Cosine metric 0.7404
Dice metric 0.7217
MW:
278.31
PI:
1
Total passive interactions
Linagliptin
 2
Pentoxifylline
 1
LogP:
0.19
AI:
3
Total active interactions
Linagliptin
 1
Pentoxifylline
 3
Caffeine
Similarity: 0.5094
Similarity to Caffeine
Tanimoto metric 0.5094
Cosine metric 0.7137
Dice metric 0.675
MW:
194.19
PI:
124
Total passive interactions
Linagliptin
 2
Caffeine
 124
LogP:
-1.03
AI:
3
Total active interactions
Linagliptin
 1
Caffeine
 3
+2 more

No data

Methods

Computed
QSAR
Experimental
Permeability

No data

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Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC22A8
Non-inhibitor
4

Ishiguro N, Shimizu H, Kishimoto W, Ebner T, Schaefer O.: Evaluation and prediction of potential drug-drug interactions of linagliptin using in vitro cell culture methods. Drug Metab Dispos, Volume 41 (1), 2013

Ishiguro N, Shimizu H, Kishimoto W, Ebner T, Schaefer O.: Evaluation and prediction of potential drug-drug interactions of linagliptin using in vitro cell culture methods. Drug Metab Dispos, Volume 41 (1), 2013

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024