Lys-Leu-Cys-Pro-Gly-Gly-Asn-Cys-Val

Details

• Internal ID: 25b47482-fd22-4171-af0c-9a3e657bf749
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-4-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]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)N
• InChI: InChI=1S/C36H63N11O11S2/c1-18(2)12-21(43-30(51)20(38)8-5-6-10-37)31(52)45-24(17-60)35(56)47-11-7-9-25(47)34(55)41-14-27(49)40-15-28(50)42-22(13-26(39)48)32(53)44-23(16-59)33(54)46-29(19(3)4)36(57)58/h18-25,29,59-60H,5-17,37-38H2,1-4H3,(H2,39,48)(H,40,49)(H,41,55)(H,42,50)(H,43,51)(H,44,53)(H,45,52)(H,46,54)(H,57,58)/t20-,21-,22-,23-,24-,25-,29-/m0/s1
• InChI Key: KYPAJEPVPBUDMZ-PJISZCNBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₃N₁₁O₁₁S₂
• Molecular Weight: 890.10 g/mol
• Exact Mass: 889.41499422 g/mol
• Topological Polar Surface Area (TPSA): 358.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -4.39
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6349	63.49%
Caco-2	-	0.8596	85.96%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4687	46.87%
OATP2B1 inhibitior	-	0.7181	71.81%
OATP1B1 inhibitior	+	0.8786	87.86%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8414	84.14%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8145	81.45%
CYP3A4 substrate	+	0.6947	69.47%
CYP2C9 substrate	-	0.8049	80.49%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.9628	96.28%
CYP2C9 inhibition	-	0.9198	91.98%
CYP2C19 inhibition	-	0.8478	84.78%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.9209	92.09%
CYP2C8 inhibition	-	0.5591	55.91%
CYP inhibitory promiscuity	-	0.9670	96.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6548	65.48%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7838	78.38%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.6078	60.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4404	44.04%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8452	84.52%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.8076	80.76%
Androgen receptor binding	+	0.6344	63.44%
Thyroid receptor binding	+	0.5458	54.58%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6933	69.33%
PPAR gamma	+	0.7135	71.35%
Honey bee toxicity	-	0.8376	83.76%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.3724	37.24%

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	99.84%	98.10%
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.52%	98.33%
CHEMBL4801	P29466	Caspase-1	99.04%	96.85%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	98.82%	97.21%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.79%	95.52%
CHEMBL2514	O95665	Neurotensin receptor 2	98.77%	100.00%
CHEMBL236	P41143	Delta opioid receptor	98.39%	99.35%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	98.19%	98.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.68%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.67%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.64%	96.47%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.44%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.37%	93.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.04%	99.77%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.82%	96.03%
CHEMBL3468	P55210	Caspase-7	96.76%	95.68%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.72%	95.17%
CHEMBL3837	P07711	Cathepsin L	96.70%	96.61%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.51%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.16%	88.42%
CHEMBL3176	O43603	Galanin receptor 2	95.29%	98.89%
CHEMBL230	P35354	Cyclooxygenase-2	94.59%	89.63%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.35%	83.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.15%	100.00%
CHEMBL204	P00734	Thrombin	94.08%	96.01%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.84%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.39%	93.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	93.35%	92.38%
CHEMBL274	P51681	C-C chemokine receptor type 5	93.26%	98.77%
CHEMBL221	P23219	Cyclooxygenase-1	93.23%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	92.51%	91.19%
CHEMBL1255126	O15151	Protein Mdm4	92.45%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.14%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.00%	97.09%
CHEMBL4123	P30989	Neurotensin receptor 1	91.86%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.79%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.61%	93.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.58%	99.17%
CHEMBL283	P08254	Matrix metalloproteinase 3	90.06%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.57%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.46%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.32%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.04%	90.71%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.11%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.91%	95.36%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.80%	97.23%
CHEMBL4581	P52732	Kinesin-like protein 1	87.49%	93.18%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.32%	96.11%
CHEMBL3018	Q9Y5Y6	Matriptase	87.25%	98.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.24%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.04%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.91%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.67%	95.89%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.18%	96.28%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.04%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.02%	89.50%
CHEMBL220	P22303	Acetylcholinesterase	85.81%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.52%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.88%	94.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.80%	82.86%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.65%	95.27%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.62%	90.08%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	84.15%	93.45%
CHEMBL1981	P06213	Insulin receptor	83.63%	97.37%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	83.59%	93.56%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.29%	89.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.11%	90.24%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.06%	97.86%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.70%	99.18%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.44%	82.38%
CHEMBL5028	O14672	ADAM10	82.01%	97.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.84%	92.32%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.82%	96.38%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	81.75%	94.05%
CHEMBL1914	P06276	Butyrylcholinesterase	81.52%	95.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.41%	96.00%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	81.33%	91.96%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.37%	81.29%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.10%	82.05%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	80.07%	85.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.00%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134825525
• LOTUS: LTS0169389
• wikiData: Q105147831