Caffeine | MolMeDB

Caffeine

2D Structure

3D Structure

Source:

General
Identifier	MM00040
SMILES	Cn1c(=O)c2c(ncn2C)n(C)c1=O Presented in the original dataset.
InChIKey	RYYVLZVUVIJVGH-UHFFFAOYSA-N Automatically obtained from RDkit software.
MW [Da]	194.19 Automatically obtained from RDkit software.
LogP	-1.03 Automatically obtained from RDkit software.

Links
PubChem	2519 Presented in the original dataset.
DrugBank	DB00201 Presented in the original dataset.
ChEBI	27732 Presented in the original dataset.
PDB	CFF Presented in the original dataset.
ChEMBL	CHEMBL113 Presented in the original dataset.

Similar entries

Similarity: 0.8986

Similarity to Theobromine

Tanimoto metric	0.8986
Cosine metric	0.9479
Dice metric	0.9466

Total passive interactions

Caffeine	89
Theobromine	6

Total active interactions

Caffeine	3
Theobromine	0

1,7-dimethyl-3H-purine-2,6-dione

Similarity: 0.8498

Similarity to 1,7-dimethyl-3H-purine-2,6-dione

Tanimoto metric	0.8498
Cosine metric	0.9218
Dice metric	0.9188

Total passive interactions

Caffeine	89
1,7-dimethyl-3H-purine-2,6-dione	6

Total active interactions

Caffeine	3
1,7-dimethyl-3H-purine-2,6-dione	0

Similarity: 0.8023

Similarity to Pentoxifylline

Tanimoto metric	0.8023
Cosine metric	0.8957
Dice metric	0.8903

Total passive interactions

Caffeine	89
Pentoxifylline	1

Total active interactions

Caffeine	3
Pentoxifylline	3

+8 more

No data

Methods

Computed

Q-based

QSAR

Experimental

Permeability

Simulated

Atomistic MD

No data

Target	Uniprot ID	Type	pKm	pEC₅₀	pK_i	pIC₅₀	Primary reference	Secondary reference	Note
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ABCC2	Q92887	Non-inhibitor				3.88	Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013 Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013	ChEMBL ChEMBL
ABCC3	O15438	Non-inhibitor				3.88	Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013 Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013	ChEMBL ChEMBL
ABCC4	O15439	Non-inhibitor				3.88	Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013 Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013	ChEMBL ChEMBL

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