Ac-Aib-DL-Pro-Aib-DL-Ala-Aib-Aib-DL-Gln-Aib-DL-xiIle-Aib-Gly-DL-Leu-Aib-DL-Pro-DL-Val-Aib-DL-Val-DL-Gln-DL-Gln-DL-Phe-ol

Details

• Internal ID: ea354fd0-1f3b-40f8-a428-bc3ac1d54bbf
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)C(C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C95H157N23O24/c1-27-52(8)69(108-84(139)90(15,16)111-73(128)59(39-42-65(98)123)105-82(137)92(19,20)116-85(140)93(21,22)110-70(125)53(9)100-81(136)89(13,14)113-76(131)62-36-32-44-118(62)86(141)94(23,24)109-54(10)120)79(134)115-88(11,12)80(135)99-47-66(124)102-60(45-49(2)3)74(129)112-95(25,26)87(142)117-43-31-35-61(117)75(130)106-68(51(6)7)78(133)114-91(17,18)83(138)107-67(50(4)5)77(132)104-58(38-41-64(97)122)72(127)103-57(37-40-63(96)121)71(126)101-56(48-119)46-55-33-29-28-30-34-55/h28-30,33-34,49-53,56-62,67-69,119H,27,31-32,35-48H2,1-26H3,(H2,96,121)(H2,97,122)(H2,98,123)(H,99,135)(H,100,136)(H,101,126)(H,102,124)(H,103,127)(H,104,132)(H,105,137)(H,106,130)(H,107,138)(H,108,139)(H,109,120)(H,110,125)(H,111,128)(H,112,129)(H,113,131)(H,114,133)(H,115,134)(H,116,140)
• InChI Key: DUEBOBVVVUDUEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₅H₁₅₇N₂₃O₂₄
• Molecular Weight: 2005.40 g/mol
• Exact Mass: 2005.18053780 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -1.10

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	99.98%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.71%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.77%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.01%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.46%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.91%	97.64%
CHEMBL2514	O95665	Neurotensin receptor 2	95.52%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.27%	97.14%
CHEMBL1914	P06276	Butyrylcholinesterase	94.82%	95.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.29%	98.94%
CHEMBL340	P08684	Cytochrome P450 3A4	94.25%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	94.19%	90.17%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.69%	96.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.68%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.04%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.91%	97.09%
CHEMBL2664	P23526	Adenosylhomocysteinase	92.56%	86.67%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.32%	98.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.69%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.29%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.76%	97.23%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.98%	93.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.59%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.57%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.47%	96.47%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.26%	83.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.24%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL4123	P30989	Neurotensin receptor 1	87.66%	96.67%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	87.44%	97.50%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	87.09%	97.43%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.20%	88.42%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.85%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.02%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.49%	96.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	84.25%	81.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.12%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.01%	96.95%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.78%	89.33%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.70%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.51%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.15%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.80%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587339
• LOTUS: LTS0093451
• wikiData: Q77563656