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

Details

• Internal ID: 29eb3731-72dd-4247-9917-dde29a1ed251
• 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-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]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(CCC(=O)N)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)O)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](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)N
• InChI: InChI=1S/C31H53N9O10S2/c1-15(2)10-17(32)26(44)38-20(14-52)30(48)40-9-5-6-21(40)29(47)35-11-23(42)34-12-24(43)36-18(7-8-22(33)41)27(45)37-19(13-51)28(46)39-25(16(3)4)31(49)50/h15-21,25,51-52H,5-14,32H2,1-4H3,(H2,33,41)(H,34,42)(H,35,47)(H,36,43)(H,37,45)(H,38,44)(H,39,46)(H,49,50)/t17-,18-,19-,20-,21-,25-/m0/s1
• InChI Key: IURJAALPMSIVNN-OEPYWMGDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₃N₉O₁₀S₂
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.33568127 g/mol
• Topological Polar Surface Area (TPSA): 303.00 Ų
• XlogP: -5.20
• Atomic LogP (AlogP): -3.61
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 22

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	-	0.8611	86.11%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4978	49.78%
OATP2B1 inhibitior	-	0.5777	57.77%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7886	78.86%
P-glycoprotein inhibitior	+	0.7374	73.74%
P-glycoprotein substrate	+	0.7596	75.96%
CYP3A4 substrate	+	0.6664	66.64%
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	-	0.6817	68.17%
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	-	0.9029	90.29%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9178	91.78%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5893	58.93%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6125	61.25%
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	-	0.9309	93.09%
Acute Oral Toxicity (c)	III	0.6451	64.51%
Estrogen receptor binding	+	0.7888	78.88%
Androgen receptor binding	+	0.5881	58.81%
Thyroid receptor binding	+	0.5694	56.94%
Glucocorticoid receptor binding	+	0.5801	58.01%
Aromatase binding	+	0.6889	68.89%
PPAR gamma	+	0.6996	69.96%
Honey bee toxicity	-	0.8492	84.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
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
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.27%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	99.07%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	98.84%	98.10%
CHEMBL230	P35354	Cyclooxygenase-2	98.35%	89.63%
CHEMBL236	P41143	Delta opioid receptor	98.25%	99.35%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	98.07%	98.24%
CHEMBL4801	P29466	Caspase-1	97.82%	96.85%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	97.71%	96.03%
CHEMBL2514	O95665	Neurotensin receptor 2	97.21%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.96%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.67%	96.47%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.47%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.73%	92.38%
CHEMBL204	P00734	Thrombin	95.70%	96.01%
CHEMBL221	P23219	Cyclooxygenase-1	95.59%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.21%	93.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	94.88%	88.42%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.47%	98.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.16%	82.69%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.15%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.16%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.14%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.91%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.55%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.45%	94.66%
CHEMBL274	P51681	C-C chemokine receptor type 5	92.20%	98.77%
CHEMBL4123	P30989	Neurotensin receptor 1	91.90%	96.67%
CHEMBL1873	P00750	Tissue-type plasminogen activator	91.48%	93.33%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	91.33%	95.52%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.05%	97.21%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	89.98%	99.77%
CHEMBL1914	P06276	Butyrylcholinesterase	89.89%	95.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	89.74%	97.43%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.53%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.01%	96.28%
CHEMBL3837	P07711	Cathepsin L	88.96%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.79%	83.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.76%	95.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.71%	90.71%
CHEMBL3176	O43603	Galanin receptor 2	88.59%	98.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.25%	95.00%
CHEMBL3468	P55210	Caspase-7	88.18%	95.68%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.74%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.30%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.00%	93.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.98%	94.00%
CHEMBL3018	Q9Y5Y6	Matriptase	86.78%	98.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.76%	89.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.34%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.20%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.45%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.43%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.17%	95.71%
CHEMBL283	P08254	Matrix metalloproteinase 3	84.14%	97.29%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.60%	96.67%
CHEMBL233	P35372	Mu opioid receptor	83.56%	97.93%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	83.49%	93.56%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	83.19%	94.05%
CHEMBL259	P32245	Melanocortin receptor 4	82.98%	95.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.97%	90.08%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.52%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.42%	94.33%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.32%	82.05%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.27%	89.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.15%	97.23%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.01%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.76%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	81.30%	83.82%
CHEMBL249	P25103	Neurokinin 1 receptor	81.15%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.15%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.83%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.82%	97.86%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.67%	82.86%
CHEMBL5028	O14672	ADAM10	80.56%	97.50%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	80.27%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134825529
• LOTUS: LTS0101075
• wikiData: Q105120787