Gln-Leu-Val-Pro

Details

• Internal ID: f87ea21a-949a-4efe-bd26-284aeb3cd46b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• InChI: InChI=1S/C21H37N5O6/c1-11(2)10-14(24-18(28)13(22)7-8-16(23)27)19(29)25-17(12(3)4)20(30)26-9-5-6-15(26)21(31)32/h11-15,17H,5-10,22H2,1-4H3,(H2,23,27)(H,24,28)(H,25,29)(H,31,32)/t13-,14-,15-,17-/m0/s1
• InChI Key: KBIRYFSNYHBRLD-JKQORVJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₇N₅O₆
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.27438392 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -4.00
• Atomic LogP (AlogP): -0.67
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5523	55.23%
Caco-2	-	0.8381	83.81%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5527	55.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7891	78.91%
P-glycoprotein inhibitior	-	0.4854	48.54%
P-glycoprotein substrate	+	0.7146	71.46%
CYP3A4 substrate	+	0.5991	59.91%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8275	82.75%
CYP3A4 inhibition	-	0.9284	92.84%
CYP2C9 inhibition	-	0.9526	95.26%
CYP2C19 inhibition	-	0.8622	86.22%
CYP2D6 inhibition	-	0.9636	96.36%
CYP1A2 inhibition	-	0.9139	91.39%
CYP2C8 inhibition	-	0.9068	90.68%
CYP inhibitory promiscuity	-	0.9890	98.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6556	65.56%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9732	97.32%
Skin irritation	-	0.7982	79.82%
Skin corrosion	-	0.9141	91.41%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6977	69.77%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	-	0.9176	91.76%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7677	76.77%
Acute Oral Toxicity (c)	III	0.6526	65.26%
Estrogen receptor binding	+	0.5404	54.04%
Androgen receptor binding	-	0.5848	58.48%
Thyroid receptor binding	+	0.5531	55.31%
Glucocorticoid receptor binding	+	0.5768	57.68%
Aromatase binding	+	0.5234	52.34%
PPAR gamma	+	0.5847	58.47%
Honey bee toxicity	-	0.9266	92.66%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.4482	44.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.12%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	99.08%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.62%	98.33%
CHEMBL3837	P07711	Cathepsin L	98.49%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.84%	93.56%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	97.61%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.57%	98.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	96.51%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	95.94%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	95.06%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.34%	96.47%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	93.78%	92.38%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.16%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.06%	98.94%
CHEMBL340	P08684	Cytochrome P450 3A4	92.88%	91.19%
CHEMBL274	P51681	C-C chemokine receptor type 5	92.30%	98.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.10%	93.00%
CHEMBL4801	P29466	Caspase-1	91.50%	96.85%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.19%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	91.11%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.80%	97.09%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	90.74%	97.43%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.61%	93.10%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.33%	94.00%
CHEMBL4072	P07858	Cathepsin B	90.26%	93.67%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.66%	97.86%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	89.47%	99.77%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.40%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.33%	95.52%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.20%	90.71%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	89.11%	82.05%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.86%	97.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.18%	94.33%
CHEMBL204	P00734	Thrombin	86.16%	96.01%
CHEMBL4123	P30989	Neurotensin receptor 1	86.05%	96.67%
CHEMBL3176	O43603	Galanin receptor 2	85.31%	98.89%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.47%	83.14%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.08%	93.33%
CHEMBL3468	P55210	Caspase-7	83.87%	95.68%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.65%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.43%	93.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.03%	94.66%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.02%	92.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.43%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.26%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.09%	95.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.81%	96.21%
CHEMBL206	P03372	Estrogen receptor alpha	81.57%	97.64%
CHEMBL5028	O14672	ADAM10	81.48%	97.50%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.28%	99.29%
CHEMBL236	P41143	Delta opioid receptor	81.25%	99.35%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.93%	92.32%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.92%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.76%	97.21%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.72%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.72%	95.00%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.68%	93.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.62%	90.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.52%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.49%	94.45%
CHEMBL3018	Q9Y5Y6	Matriptase	80.44%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.28%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.23%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	80.19%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682747
• LOTUS: LTS0067955
• wikiData: Q105138265