Asp-Leu-Asp-Gln

Details

• Internal ID: cdaaecc4-7071-4443-b289-70e9537d846d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C19H31N5O10/c1-8(2)5-11(23-16(30)9(20)6-14(26)27)17(31)24-12(7-15(28)29)18(32)22-10(19(33)34)3-4-13(21)25/h8-12H,3-7,20H2,1-2H3,(H2,21,25)(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)(H,33,34)/t9-,10-,11-,12-/m0/s1
• InChI Key: CMBDUPIBCOEWNE-BJDJZHNGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₁N₅O₁₀
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.20709220 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -5.30
• Atomic LogP (AlogP): -2.89
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

• DLDQ
• D-L-D-Q
• L-Asp-L-Leu-L-Asp-L-Gln
• CHEBI:73428
• Q27140512
• L-alpha-aspartyl-L-leucyl-L-alpha-aspartyl-L-glutamine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5649	56.49%
Caco-2	-	0.8964	89.64%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6059	60.59%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9822	98.22%
BSEP inhibitior	-	0.8612	86.12%
P-glycoprotein inhibitior	-	0.5188	51.88%
P-glycoprotein substrate	-	0.5359	53.59%
CYP3A4 substrate	+	0.5085	50.85%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.9448	94.48%
CYP2C9 inhibition	-	0.9431	94.31%
CYP2C19 inhibition	-	0.9415	94.15%
CYP2D6 inhibition	-	0.9625	96.25%
CYP1A2 inhibition	-	0.9393	93.93%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9858	98.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7239	72.39%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9321	93.21%
Skin irritation	-	0.8742	87.42%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7273	72.73%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.9359	93.59%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.5184	51.84%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6494	64.94%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	+	0.5910	59.10%
Androgen receptor binding	-	0.5357	53.57%
Thyroid receptor binding	+	0.5660	56.60%
Glucocorticoid receptor binding	+	0.6492	64.92%
Aromatase binding	+	0.5410	54.10%
PPAR gamma	+	0.5896	58.96%
Honey bee toxicity	-	0.9425	94.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7538	75.38%

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	99.29%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.26%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.63%	93.56%
CHEMBL236	P41143	Delta opioid receptor	97.53%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL4801	P29466	Caspase-1	95.57%	96.85%
CHEMBL3776	Q14790	Caspase-8	95.27%	97.06%
CHEMBL2334	P42574	Caspase-3	94.84%	98.25%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.55%	92.29%
CHEMBL1255126	O15151	Protein Mdm4	92.94%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.90%	100.00%
CHEMBL3837	P07711	Cathepsin L	92.41%	96.61%
CHEMBL3468	P55210	Caspase-7	92.21%	95.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.58%	99.17%
CHEMBL237	P41145	Kappa opioid receptor	90.87%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.33%	98.05%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.03%	98.94%
CHEMBL2514	O95665	Neurotensin receptor 2	88.85%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.04%	96.47%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.29%	96.03%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.98%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.36%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.95%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.73%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.51%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.34%	83.10%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.89%	97.86%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.81%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.81%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.89%	97.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.42%	91.19%
CHEMBL3308	P55212	Caspase-6	83.06%	97.56%
CHEMBL3018	Q9Y5Y6	Matriptase	82.23%	98.33%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	82.09%	97.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.20%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.95%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.77%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71464689
• LOTUS: LTS0181301
• wikiData: Q27140512