Asn-Leu-Asp-Asp

Details

• Internal ID: dd2fb1cd-68ed-4f65-af96-a21545ea3467
• 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)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanedioic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC(=O)N)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)N)N
• InChI: InChI=1S/C18H29N5O10/c1-7(2)3-9(21-15(29)8(19)4-12(20)24)16(30)22-10(5-13(25)26)17(31)23-11(18(32)33)6-14(27)28/h7-11H,3-6,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,30)(H,23,31)(H,25,26)(H,27,28)(H,32,33)/t8-,9-,10-,11-/m0/s1
• InChI Key: ALKWEXBKAHPJAQ-NAKRPEOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉N₅O₁₀
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.19144214 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -5.70
• Atomic LogP (AlogP): -3.28
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 15

Synonyms

• NLDD
• N-L-D-D
• L-Asn-L-Leu-L-Asp-L-Asp
• SCHEMBL29385085
• CHEBI:73408
• Q27140499
• L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-aspartic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6460	64.60%
Caco-2	-	0.9002	90.02%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9386	93.86%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9305	93.05%
P-glycoprotein inhibitior	-	0.5444	54.44%
P-glycoprotein substrate	-	0.5892	58.92%
CYP3A4 substrate	-	0.5433	54.33%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.9455	94.55%
CYP2C9 inhibition	-	0.9534	95.34%
CYP2C19 inhibition	-	0.9449	94.49%
CYP2D6 inhibition	-	0.9647	96.47%
CYP1A2 inhibition	-	0.9370	93.70%
CYP2C8 inhibition	-	0.9434	94.34%
CYP inhibitory promiscuity	-	0.9919	99.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7253	72.53%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.9374	93.74%
Skin irritation	-	0.8590	85.90%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8195	81.95%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5855	58.55%
skin sensitisation	-	0.9323	93.23%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.6354	63.54%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5294	52.94%
Acute Oral Toxicity (c)	III	0.5385	53.85%
Estrogen receptor binding	+	0.5306	53.06%
Androgen receptor binding	-	0.5226	52.26%
Thyroid receptor binding	+	0.5744	57.44%
Glucocorticoid receptor binding	+	0.6477	64.77%
Aromatase binding	+	0.5225	52.25%
PPAR gamma	+	0.6147	61.47%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.6990	69.90%

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	98.53%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.17%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.89%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.68%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL4801	P29466	Caspase-1	95.62%	96.85%
CHEMBL236	P41143	Delta opioid receptor	95.23%	99.35%
CHEMBL1255126	O15151	Protein Mdm4	94.85%	90.20%
CHEMBL3468	P55210	Caspase-7	94.83%	95.68%
CHEMBL3776	Q14790	Caspase-8	93.44%	97.06%
CHEMBL3837	P07711	Cathepsin L	93.24%	96.61%
CHEMBL2334	P42574	Caspase-3	93.03%	98.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.50%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.35%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.08%	96.95%
CHEMBL237	P41145	Kappa opioid receptor	87.86%	98.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.70%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	87.30%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.26%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.48%	97.21%
CHEMBL3308	P55212	Caspase-6	85.57%	97.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.32%	97.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.24%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.52%	96.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.24%	96.03%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.97%	97.86%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.78%	89.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.44%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.93%	93.00%
CHEMBL3784	Q09472	Histone acetyltransferase p300	82.91%	93.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.19%	83.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.17%	94.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.03%	93.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.93%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.07%	90.71%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	80.94%	98.94%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.93%	94.00%
CHEMBL209	P07477	Trypsin I	80.75%	90.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.56%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71464613
• LOTUS: LTS0117495
• wikiData: Q27140499