Lys-Leu-Cys-Pro-Gly-Gly-Gln-Cys-Val

Details

• Internal ID: f5a116be-0840-4c51-98f9-e0ed7fc4bf87
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• InChI: InChI=1S/C37H65N11O11S2/c1-19(2)14-23(44-31(52)21(39)8-5-6-12-38)33(54)46-25(18-61)36(57)48-13-7-9-26(48)35(56)42-15-28(50)41-16-29(51)43-22(10-11-27(40)49)32(53)45-24(17-60)34(55)47-30(20(3)4)37(58)59/h19-26,30,60-61H,5-18,38-39H2,1-4H3,(H2,40,49)(H,41,50)(H,42,56)(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,47,55)(H,58,59)/t21-,22-,23-,24-,25-,26-,30-/m0/s1
• InChI Key: SNCHHYNYDNXAGC-HIWISSPRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₅N₁₁O₁₁S₂
• Molecular Weight: 904.10 g/mol
• Exact Mass: 903.43064428 g/mol
• Topological Polar Surface Area (TPSA): 358.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -4.00
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6416	64.16%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4978	49.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8796	87.96%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8765	87.65%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8167	81.67%
CYP3A4 substrate	+	0.6922	69.22%
CYP2C9 substrate	-	0.8049	80.49%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.9592	95.92%
CYP2C9 inhibition	-	0.9281	92.81%
CYP2C19 inhibition	-	0.8126	81.26%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.9242	92.42%
CYP2C8 inhibition	+	0.4463	44.63%
CYP inhibitory promiscuity	-	0.9723	97.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6471	64.71%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9178	91.78%
Ames mutagenesis	-	0.6278	62.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5073	50.73%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8983	89.83%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8924	89.24%
Acute Oral Toxicity (c)	III	0.6451	64.51%
Estrogen receptor binding	+	0.7977	79.77%
Androgen receptor binding	+	0.6173	61.73%
Thyroid receptor binding	+	0.5534	55.34%
Glucocorticoid receptor binding	+	0.5515	55.15%
Aromatase binding	+	0.6867	68.67%
PPAR gamma	+	0.7178	71.78%
Honey bee toxicity	-	0.8280	82.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4131	41.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL237	P41145	Kappa opioid receptor	99.80%	98.10%
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.58%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	98.66%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	98.57%	94.45%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	98.46%	98.24%
CHEMBL4801	P29466	Caspase-1	98.09%	96.85%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.05%	96.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.99%	97.21%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.84%	98.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.68%	96.47%
CHEMBL236	P41143	Delta opioid receptor	97.55%	99.35%
CHEMBL3837	P07711	Cathepsin L	97.40%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.36%	93.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.92%	99.77%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.88%	93.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.87%	96.03%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	96.09%	83.14%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	95.87%	95.52%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.62%	95.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.52%	82.69%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.37%	88.42%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.11%	94.66%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.04%	92.38%
CHEMBL230	P35354	Cyclooxygenase-2	94.81%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.75%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.74%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.61%	93.00%
CHEMBL3176	O43603	Galanin receptor 2	93.55%	98.89%
CHEMBL221	P23219	Cyclooxygenase-1	93.11%	90.17%
CHEMBL204	P00734	Thrombin	93.00%	96.01%
CHEMBL340	P08684	Cytochrome P450 3A4	92.91%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.83%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.07%	96.28%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	91.73%	88.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.56%	95.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.56%	99.17%
CHEMBL3018	Q9Y5Y6	Matriptase	91.54%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.19%	91.11%
CHEMBL274	P51681	C-C chemokine receptor type 5	91.06%	98.77%
CHEMBL4123	P30989	Neurotensin receptor 1	90.78%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.38%	94.45%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.29%	93.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.72%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	89.36%	93.18%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.21%	97.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.19%	96.95%
CHEMBL3468	P55210	Caspase-7	89.03%	95.68%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.99%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.20%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.83%	95.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.50%	94.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	87.40%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.26%	93.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.20%	95.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.16%	96.11%
CHEMBL1255126	O15151	Protein Mdm4	86.85%	90.20%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.70%	92.32%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.27%	82.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.62%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.24%	94.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.17%	82.38%
CHEMBL283	P08254	Matrix metalloproteinase 3	85.12%	97.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.11%	89.50%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	85.11%	93.45%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	85.04%	82.05%
CHEMBL206	P03372	Estrogen receptor alpha	84.96%	97.64%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.77%	94.05%
CHEMBL1981	P06213	Insulin receptor	84.73%	97.37%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.68%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.63%	90.08%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	84.53%	85.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.20%	99.18%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	83.91%	91.96%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.62%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.53%	96.38%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.87%	90.24%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.14%	81.29%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	82.09%	93.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.99%	98.05%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	81.96%	93.56%
CHEMBL5028	O14672	ADAM10	81.90%	97.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.79%	95.27%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL2973	O75116	Rho-associated protein kinase 2	81.52%	96.73%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.50%	97.86%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	81.07%	97.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.80%	97.50%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.40%	95.20%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.37%	89.33%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.03%	97.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134825528
• LOTUS: LTS0253771
• wikiData: Q105256335