H-Pyr-D-Lys-Ser-OH

Details

• Internal ID: 1900fac8-1d1b-4cd4-b55c-313f848117a2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• InChI: InChI=1S/C14H24N4O6/c15-6-2-1-3-8(12(21)18-10(7-19)14(23)24)17-13(22)9-4-5-11(20)16-9/h8-10,19H,1-7,15H2,(H,16,20)(H,17,22)(H,18,21)(H,23,24)/t8-,9+,10+/m1/s1
• InChI Key: RCPIEMQVRDMETC-UTLUCORTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄N₄O₆
• Molecular Weight: 344.36 g/mol
• Exact Mass: 344.16958450 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -2.56
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5448	54.48%
Caco-2	-	0.9317	93.17%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4278	42.78%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9613	96.13%
P-glycoprotein inhibitior	-	0.8396	83.96%
P-glycoprotein substrate	+	0.5059	50.59%
CYP3A4 substrate	+	0.5428	54.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8094	80.94%
CYP3A4 inhibition	-	0.9928	99.28%
CYP2C9 inhibition	-	0.9665	96.65%
CYP2C19 inhibition	-	0.9555	95.55%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.9124	91.24%
CYP2C8 inhibition	-	0.9164	91.64%
CYP inhibitory promiscuity	-	0.9961	99.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7011	70.11%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9502	95.02%
Skin irritation	-	0.8058	80.58%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.7844	78.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.6783	67.83%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5666	56.66%
skin sensitisation	-	0.9245	92.45%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7373	73.73%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7323	73.23%
Acute Oral Toxicity (c)	III	0.6455	64.55%
Estrogen receptor binding	+	0.5991	59.91%
Androgen receptor binding	-	0.6818	68.18%
Thyroid receptor binding	-	0.5354	53.54%
Glucocorticoid receptor binding	-	0.4749	47.49%
Aromatase binding	-	0.6040	60.40%
PPAR gamma	+	0.6492	64.92%
Honey bee toxicity	-	0.9259	92.59%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.9677	96.77%

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	96.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.90%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.87%	94.66%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.56%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.51%	88.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.20%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL2514	O95665	Neurotensin receptor 2	91.94%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.80%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	90.94%	98.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.99%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.50%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.96%	97.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.66%	93.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.13%	98.05%
CHEMBL340	P08684	Cytochrome P450 3A4	86.48%	91.19%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	86.33%	96.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.28%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.14%	95.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.80%	98.24%
CHEMBL1628481	P35414	Apelin receptor	85.19%	97.89%
CHEMBL4581	P52732	Kinesin-like protein 1	85.01%	93.18%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.89%	82.69%
CHEMBL2973	O75116	Rho-associated protein kinase 2	84.23%	96.73%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.64%	98.94%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	83.55%	97.03%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.31%	82.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.20%	90.71%
CHEMBL5028	O14672	ADAM10	83.09%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.79%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	82.56%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.87%	94.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.19%	96.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162993665
• LOTUS: LTS0141198
• wikiData: Q105233851