Ac-DL-Pip-Aib-DL-Pip-DL-Iva-DL-Iva-DL-Leu-bAla-Gly-Ac3c-Aib-DL-Pip-Aib-Gly-OH

Details

• Internal ID: c85920ef-56f7-4494-bd87-043c12bae1b1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[1-[2-[[1-[[2-[3-[[2-[[2-[[2-[[1-[2-[(1-acetylpiperidine-2-carbonyl)amino]-2-methylpropanoyl]piperidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]cyclopropanecarbonyl]amino]-2-methylpropanoyl]piperidine-2-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid
• SMILES (Canonical): CCC(C)(C(=O)NC(CC(C)C)C(=O)NCCC(=O)NCC(=O)NC1(CC1)C(=O)NC(C)(C)C(=O)N2CCCCC2C(=O)NC(C)(C)C(=O)NCC(=O)O)NC(=O)C(C)(CC)NC(=O)C3CCCCN3C(=O)C(C)(C)NC(=O)C4CCCCN4C(=O)C
• SMILES (Isomeric): CCC(C)(C(=O)NC(CC(C)C)C(=O)NCCC(=O)NCC(=O)NC1(CC1)C(=O)NC(C)(C)C(=O)N2CCCCC2C(=O)NC(C)(C)C(=O)NCC(=O)O)NC(=O)C(C)(CC)NC(=O)C3CCCCN3C(=O)C(C)(C)NC(=O)C4CCCCN4C(=O)C
• InChI: InChI=1S/C59H97N13O15/c1-14-57(12,69-50(84)58(13,15-2)67-47(81)40-24-18-21-31-72(40)52(86)55(8,9)66-45(79)38-22-16-19-29-70(38)36(5)73)49(83)63-37(32-35(3)4)44(78)60-28-25-41(74)61-33-42(75)64-59(26-27-59)51(85)68-56(10,11)53(87)71-30-20-17-23-39(71)46(80)65-54(6,7)48(82)62-34-43(76)77/h35,37-40H,14-34H2,1-13H3,(H,60,78)(H,61,74)(H,62,82)(H,63,83)(H,64,75)(H,65,80)(H,66,79)(H,67,81)(H,68,85)(H,69,84)(H,76,77)
• InChI Key: HEESDQJBDWZEDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₇N₁₃O₁₅
• Molecular Weight: 1228.50 g/mol
• Exact Mass: 1227.72270944 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: 0.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	99.30%	98.10%
CHEMBL1914	P06276	Butyrylcholinesterase	98.40%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.08%	94.45%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	98.01%	98.24%
CHEMBL236	P41143	Delta opioid receptor	97.95%	99.35%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.42%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.62%	93.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.17%	92.12%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.32%	98.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.12%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	95.11%	91.19%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.10%	96.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.08%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.38%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.16%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.06%	97.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.78%	93.10%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	93.44%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	93.11%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.95%	98.94%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.81%	95.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.80%	95.17%
CHEMBL2514	O95665	Neurotensin receptor 2	92.29%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.44%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	91.42%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.33%	94.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.93%	95.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.62%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.38%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.97%	96.95%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.79%	97.86%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.67%	96.67%
CHEMBL1075317	P61964	WD repeat-containing protein 5	89.39%	96.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.25%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.04%	96.03%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	88.82%	88.81%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.76%	96.28%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.50%	93.04%
CHEMBL268	P43235	Cathepsin K	88.29%	96.85%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.11%	99.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.19%	97.64%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	87.15%	95.27%
CHEMBL5646	Q6L5J4	FML2_HUMAN	87.05%	100.00%
CHEMBL5028	O14672	ADAM10	86.92%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.54%	92.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.11%	100.00%
CHEMBL3691	Q13822	Autotaxin	86.10%	96.39%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.72%	93.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.40%	95.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.38%	93.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.33%	96.25%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.30%	97.43%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.02%	90.93%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	85.00%	82.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.84%	94.33%
CHEMBL2474	P53582	Methionine aminopeptidase 1	84.07%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.05%	97.29%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.76%	97.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.57%	97.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.52%	95.50%
CHEMBL283	P08254	Matrix metalloproteinase 3	82.87%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.77%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.73%	96.90%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	81.93%	94.05%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	81.91%	99.77%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.62%	92.38%
CHEMBL259	P32245	Melanocortin receptor 4	81.29%	95.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.87%	98.00%
CHEMBL3176	O43603	Galanin receptor 2	80.84%	98.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.62%	90.24%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.16%	92.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065944
• LOTUS: LTS0076103
• wikiData: Q104167756