Ac-Aib-Gln-Ile-Val-Aib-D-Pro-Leu-Leu-Aib-Pro-Leu-ol

Details

• Internal ID: 4fb7f35c-93c5-44ae-8098-cd0d1e54590f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S,3S)-1-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N2CCCC2C(=O)NC(CC(C)C)CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C58H102N12O13/c1-18-35(10)45(65-46(74)38(23-24-43(59)73)63-53(81)56(12,13)66-36(11)72)51(79)64-44(34(8)9)52(80)68-58(16,17)55(83)70-26-20-22-42(70)50(78)62-39(28-32(4)5)47(75)61-40(29-33(6)7)48(76)67-57(14,15)54(82)69-25-19-21-41(69)49(77)60-37(30-71)27-31(2)3/h31-35,37-42,44-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,77)(H,61,75)(H,62,78)(H,63,81)(H,64,79)(H,65,74)(H,66,72)(H,67,76)(H,68,80)/t35-,37-,38-,39-,40-,41-,42+,44-,45-/m0/s1
• InChI Key: VGEXTJDYJHYSDB-QEYQHMBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₂N₁₂O₁₃
• Molecular Weight: 1175.50 g/mol
• Exact Mass: 1174.76893135 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.00

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
CHEMBL3837	P07711	Cathepsin L	99.86%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.34%	97.25%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.22%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.85%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	98.66%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.18%	92.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.17%	93.56%
CHEMBL4123	P30989	Neurotensin receptor 1	98.08%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	98.06%	97.43%
CHEMBL4801	P29466	Caspase-1	97.10%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	96.74%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	95.84%	95.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	95.39%	99.77%
CHEMBL340	P08684	Cytochrome P450 3A4	95.21%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.11%	96.03%
CHEMBL237	P41145	Kappa opioid receptor	94.89%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.79%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.36%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.35%	94.66%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.13%	96.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.89%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.58%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.58%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.56%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.44%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.42%	96.47%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.95%	83.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.11%	98.05%
CHEMBL3176	O43603	Galanin receptor 2	91.25%	98.89%
CHEMBL3468	P55210	Caspase-7	90.53%	95.68%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.38%	98.24%
CHEMBL206	P03372	Estrogen receptor alpha	90.21%	97.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.54%	96.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.24%	97.23%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.21%	97.47%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.17%	96.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.06%	96.21%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.87%	92.12%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.77%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.50%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.03%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.38%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.24%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.24%	82.69%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.04%	87.16%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.98%	96.90%
CHEMBL2664	P23526	Adenosylhomocysteinase	86.88%	86.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.73%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.03%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.70%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.60%	98.75%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.30%	88.42%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.27%	100.00%
CHEMBL3776	Q14790	Caspase-8	85.22%	97.06%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.20%	90.08%
CHEMBL283	P08254	Matrix metalloproteinase 3	85.04%	97.29%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.80%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.76%	97.50%
CHEMBL3691	Q13822	Autotaxin	84.76%	96.39%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.56%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.40%	89.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.20%	83.10%
CHEMBL274	P51681	C-C chemokine receptor type 5	84.19%	98.77%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.06%	92.50%
CHEMBL255	P29275	Adenosine A2b receptor	83.58%	98.59%
CHEMBL236	P41143	Delta opioid receptor	83.47%	99.35%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.44%	95.00%
CHEMBL3018	Q9Y5Y6	Matriptase	83.34%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.14%	91.81%
CHEMBL5028	O14672	ADAM10	83.10%	97.50%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.20%	92.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.03%	96.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	82.02%	94.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.84%	95.89%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.96%	93.33%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.85%	98.57%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.83%	95.36%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	80.39%	94.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162950569
• LOTUS: LTS0213139
• wikiData: Q105285761