Gln-Leu-Asp-Leu

Details

• Internal ID: 8f9a6e99-9c00-4931-ac7e-e88d739e1107
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)N)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)N
• InChI: InChI=1S/C21H37N5O8/c1-10(2)7-13(24-18(30)12(22)5-6-16(23)27)19(31)25-14(9-17(28)29)20(32)26-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1
• InChI Key: IAALRVSZQPJMNE-AJNGGQMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₇N₅O₈
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.26421316 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -1.31
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5568	55.68%
Caco-2	-	0.8711	87.11%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5937	59.37%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9362	93.62%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9572	95.72%
BSEP inhibitior	-	0.8263	82.63%
P-glycoprotein inhibitior	-	0.4868	48.68%
P-glycoprotein substrate	-	0.5542	55.42%
CYP3A4 substrate	-	0.5117	51.17%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.8917	89.17%
CYP2C9 inhibition	-	0.9367	93.67%
CYP2C19 inhibition	-	0.9232	92.32%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	-	0.9397	93.97%
CYP2C8 inhibition	-	0.9513	95.13%
CYP inhibitory promiscuity	-	0.9801	98.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7101	71.01%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9404	94.04%
Skin irritation	-	0.8685	86.85%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7973	79.73%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.9294	92.94%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6960	69.60%
Acute Oral Toxicity (c)	III	0.5935	59.35%
Estrogen receptor binding	+	0.5267	52.67%
Androgen receptor binding	-	0.5424	54.24%
Thyroid receptor binding	+	0.6108	61.08%
Glucocorticoid receptor binding	+	0.7228	72.28%
Aromatase binding	+	0.6175	61.75%
PPAR gamma	+	0.6562	65.62%
Honey bee toxicity	-	0.9406	94.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.7429	74.29%

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	99.63%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	98.78%	90.17%
CHEMBL2581	P07339	Cathepsin D	98.44%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.57%	93.56%
CHEMBL236	P41143	Delta opioid receptor	97.10%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL3776	Q14790	Caspase-8	93.98%	97.06%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.78%	92.29%
CHEMBL2334	P42574	Caspase-3	93.68%	98.25%
CHEMBL1255126	O15151	Protein Mdm4	93.31%	90.20%
CHEMBL3837	P07711	Cathepsin L	93.11%	96.61%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.88%	100.00%
CHEMBL4801	P29466	Caspase-1	92.05%	96.85%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.28%	99.17%
CHEMBL237	P41145	Kappa opioid receptor	90.07%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	90.05%	100.00%
CHEMBL3468	P55210	Caspase-7	89.90%	95.68%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.41%	96.03%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.10%	98.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.08%	96.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.06%	98.05%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.00%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.59%	96.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	85.45%	92.26%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.25%	97.86%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.22%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.20%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.98%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.75%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.60%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.45%	91.19%
CHEMBL3308	P55212	Caspase-6	83.79%	97.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	83.55%	97.43%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.20%	83.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.10%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.82%	93.10%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.79%	94.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.88%	92.32%
CHEMBL3018	Q9Y5Y6	Matriptase	81.45%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.43%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.95%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.88%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682749
• LOTUS: LTS0249057
• wikiData: Q105035992