Glu-Asp-Ile

Details

• Internal ID: 8e0f04ec-af95-479f-a742-be558ec570ea
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
• InChI: InChI=1S/C15H25N3O8/c1-3-7(2)12(15(25)26)18-14(24)9(6-11(21)22)17-13(23)8(16)4-5-10(19)20/h7-9,12H,3-6,16H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)/t7-,8-,9-,12-/m0/s1
• InChI Key: IESFZVCAVACGPH-PEFMBERDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅N₃O₈
• Molecular Weight: 375.37 g/mol
• Exact Mass: 375.16416476 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -1.25
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

• L-Glu-L-Asp-L-Ile
• E-D-I
• CHEBI:73491
• L-Glutamyl-L-aspartyl-L-isoleucine
• L-alpha-glutamyl-L-alpha-aspartyl-L-isoleucine
• (2S,3S)-2-(((2S)-2-(((2S)-2-amino-4-carboxybutanoyl)amino)-3-carboxypropanoyl)amino)-3-methylpentanoic acid
• (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
• RefChem:143536
• Glutamyl-aspartyl-isoleucine
• SCHEMBL29366194
• Q27140570
• EDI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5157	51.57%
Caco-2	-	0.8829	88.29%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5811	58.11%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9237	92.37%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9822	98.22%
BSEP inhibitior	-	0.9482	94.82%
P-glycoprotein inhibitior	-	0.8367	83.67%
P-glycoprotein substrate	-	0.7386	73.86%
CYP3A4 substrate	-	0.5629	56.29%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8228	82.28%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9366	93.66%
CYP2C19 inhibition	-	0.9262	92.62%
CYP2D6 inhibition	-	0.9475	94.75%
CYP1A2 inhibition	-	0.9100	91.00%
CYP2C8 inhibition	-	0.9482	94.82%
CYP inhibitory promiscuity	-	0.9822	98.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7125	71.25%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9868	98.68%
Skin irritation	-	0.8761	87.61%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6860	68.60%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6327	63.27%
skin sensitisation	-	0.9384	93.84%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5091	50.91%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5585	55.85%
Acute Oral Toxicity (c)	III	0.6141	61.41%
Estrogen receptor binding	+	0.5426	54.26%
Androgen receptor binding	-	0.6826	68.26%
Thyroid receptor binding	+	0.5205	52.05%
Glucocorticoid receptor binding	+	0.6352	63.52%
Aromatase binding	-	0.5867	58.67%
PPAR gamma	-	0.6301	63.01%
Honey bee toxicity	-	0.9595	95.95%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7597	75.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.40%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL3776	Q14790	Caspase-8	97.16%	97.06%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL4801	P29466	Caspase-1	96.43%	96.85%
CHEMBL221	P23219	Cyclooxygenase-1	95.92%	90.17%
CHEMBL236	P41143	Delta opioid receptor	95.47%	99.35%
CHEMBL2334	P42574	Caspase-3	94.85%	98.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.40%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.37%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	92.84%	100.00%
CHEMBL3468	P55210	Caspase-7	92.72%	95.68%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.11%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	90.92%	90.20%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.28%	92.26%
CHEMBL3308	P55212	Caspase-6	90.07%	97.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.24%	98.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.08%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.07%	92.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.70%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.44%	91.19%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.55%	97.23%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.92%	97.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.54%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.01%	96.47%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.54%	96.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.52%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.32%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71464589
• LOTUS: LTS0109202
• wikiData: Q27140570