Lys-Thr-Trp-Tyr

Details

• Internal ID: 6f104808-431e-4fb7-bb36-7d6d069341b8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC(C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CCCCN)N)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCCN)N)O
• InChI: InChI=1S/C30H40N6O7/c1-17(37)26(36-27(39)22(32)7-4-5-13-31)29(41)34-24(15-19-16-33-23-8-3-2-6-21(19)23)28(40)35-25(30(42)43)14-18-9-11-20(38)12-10-18/h2-3,6,8-12,16-17,22,24-26,33,37-38H,4-5,7,13-15,31-32H2,1H3,(H,34,41)(H,35,40)(H,36,39)(H,42,43)/t17-,22+,24+,25+,26+/m1/s1
• InChI Key: JMENHIOOENGKIL-JGFWFPDNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀N₆O₇
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.29584764 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 8
• H-Bond Donor: 9
• Rotatable Bonds: 16

Synonyms

• KTWY
• K-T-W-Y
• L-Lys-L-Thr-L-Trp-L-Tyr
• CHEBI:73597
• L-lysyl-L-threonyl-L-tryptophyl-L-tyrosine
• Q27141909

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9085	90.85%
Caco-2	-	0.9089	90.89%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5160	51.60%
OATP2B1 inhibitior	-	0.5670	56.70%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9609	96.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8988	89.88%
P-glycoprotein inhibitior	+	0.6774	67.74%
P-glycoprotein substrate	+	0.7600	76.00%
CYP3A4 substrate	+	0.6687	66.87%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7686	76.86%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.8486	84.86%
CYP2D6 inhibition	-	0.8319	83.19%
CYP1A2 inhibition	-	0.7890	78.90%
CYP2C8 inhibition	+	0.5540	55.40%
CYP inhibitory promiscuity	-	0.7105	71.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6437	64.37%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.8160	81.60%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3651	36.51%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.7532	75.32%
skin sensitisation	-	0.8952	89.52%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9373	93.73%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6593	65.93%
Acute Oral Toxicity (c)	III	0.6585	65.85%
Estrogen receptor binding	+	0.7804	78.04%
Androgen receptor binding	+	0.7491	74.91%
Thyroid receptor binding	+	0.5364	53.64%
Glucocorticoid receptor binding	+	0.6497	64.97%
Aromatase binding	-	0.5091	50.91%
PPAR gamma	+	0.7005	70.05%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5358	53.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.67%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	99.36%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL3837	P07711	Cathepsin L	98.31%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.23%	97.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.37%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.21%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.43%	92.29%
CHEMBL2514	O95665	Neurotensin receptor 2	94.02%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.75%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.71%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.14%	95.50%
CHEMBL2535	P11166	Glucose transporter	92.25%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.78%	93.10%
CHEMBL1808	P12821	Angiotensin-converting enzyme	91.15%	93.39%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.47%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.34%	96.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.22%	88.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.47%	83.82%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.83%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.80%	94.62%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.99%	96.28%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.19%	93.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.05%	90.24%
CHEMBL1293287	P14735	Insulin-degrading enzyme	86.91%	88.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.68%	82.86%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.39%	98.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.23%	99.15%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	82.69%	98.33%
CHEMBL3176	O43603	Galanin receptor 2	82.26%	98.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.23%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.09%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.07%	97.53%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.66%	91.81%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.35%	90.08%

Plants that contains it

• Pinus strobus
• Torreya nucifera

Cross-Links

• PubChem: 71464642
• LOTUS: LTS0265385
• wikiData: Q104253554