Leu-Asp-Tyr

Details

• Internal ID: d661d19e-d9ea-4abb-b4ea-cf4cf662a7f6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
• InChI: InChI=1S/C19H27N3O7/c1-10(2)7-13(20)17(26)21-14(9-16(24)25)18(27)22-15(19(28)29)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,23H,7-9,20H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1
• InChI Key: QLQHWWCSCLZUMA-KKUMJFAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇N₃O₇
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.18490021 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -0.16
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

• L-Leu-L-Asp-L-Tyr
• Leucyl-aspartyl-tyrosine
• L-D-Y
• L-Leucyl-L-aspartyl-L-tyrosine
• CHEBI:73564
• L-leucyl-L-alpha-aspartyl-L-tyrosine
• Q27140627

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9147	91.47%
Caco-2	-	0.8483	84.83%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6706	67.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5817	58.17%
P-glycoprotein inhibitior	-	0.6793	67.93%
P-glycoprotein substrate	+	0.5113	51.13%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5951	59.51%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.9527	95.27%
CYP2C9 inhibition	-	0.9128	91.28%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.9326	93.26%
CYP2C8 inhibition	-	0.7554	75.54%
CYP inhibitory promiscuity	-	0.9822	98.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7863	78.63%
Carcinogenicity (trinary)	Non-required	0.7091	70.91%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.9764	97.64%
Skin irritation	-	0.8506	85.06%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5392	53.92%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5413	54.13%
skin sensitisation	-	0.8695	86.95%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7493	74.93%
Acute Oral Toxicity (c)	III	0.6326	63.26%
Estrogen receptor binding	+	0.6076	60.76%
Androgen receptor binding	+	0.6549	65.49%
Thyroid receptor binding	-	0.5652	56.52%
Glucocorticoid receptor binding	+	0.6424	64.24%
Aromatase binding	-	0.6515	65.15%
PPAR gamma	+	0.6883	68.83%
Honey bee toxicity	-	0.9453	94.53%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.3894	38.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	98.43%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	96.72%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	95.40%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.23%	93.56%
CHEMBL236	P41143	Delta opioid receptor	94.89%	99.35%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.86%	92.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.62%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.41%	93.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.04%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.70%	90.93%
CHEMBL2514	O95665	Neurotensin receptor 2	91.34%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.10%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.89%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.68%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.92%	99.15%
CHEMBL3837	P07711	Cathepsin L	88.39%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.60%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.08%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.44%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.09%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.71%	90.71%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.43%	92.80%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.92%	83.10%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.78%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24890130
• LOTUS: LTS0256755
• wikiData: Q27140627