N(1)Gly-DL-Phe-DL-xiIle-Gly-DL-Trp-Gly-DL-Asn-DL-Asp(1)-DL-xiIle-DL-Phe-Gly-DL-Ala(imidazol-2-yl)-DL-Tyr-DL-Ser-Gly-DL-Asp-DL-Phe-OH

Details

• Internal ID: 3c1c17bc-a0c7-4dcb-a79c-86b514ad0e23
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[20-(2-amino-2-oxoethyl)-5-benzyl-8-butan-2-yl-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• InChI: InChI=1S/C90H111N21O24/c1-5-48(3)77-88(132)99-46-75(120)101-61(36-54-41-94-57-25-17-16-24-56(54)57)80(124)97-43-72(117)102-62(37-68(91)114)83(127)106-64(39-70(115)95-42-71(116)100-59(86(130)110-77)33-51-20-12-8-13-21-51)87(131)111-78(49(4)6-2)89(133)107-58(32-50-18-10-7-11-19-50)79(123)96-44-73(118)103-63(38-69-92-30-31-93-69)84(128)105-60(34-53-26-28-55(113)29-27-53)82(126)109-67(47-112)81(125)98-45-74(119)104-65(40-76(121)122)85(129)108-66(90(134)135)35-52-22-14-9-15-23-52/h7-31,41,48-49,58-67,77-78,94,112-113H,5-6,32-40,42-47H2,1-4H3,(H2,91,114)(H,92,93)(H,95,115)(H,96,123)(H,97,124)(H,98,125)(H,99,132)(H,100,116)(H,101,120)(H,102,117)(H,103,118)(H,104,119)(H,105,128)(H,106,127)(H,107,133)(H,108,129)(H,109,126)(H,110,130)(H,111,131)(H,121,122)(H,134,135)
• InChI Key: HRBHNVYMFUKZPZ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₀H₁₁₁N₂₁O₂₄
• Molecular Weight: 1871.00 g/mol
• Exact Mass: 1869.81108349 g/mol
• Topological Polar Surface Area (TPSA): 697.00 Ų
• XlogP: -0.50

Synonyms

• 133658-45-4
• N(1)Gly-DL-Phe-DL-xiIle-Gly-DL-Trp-Gly-DL-Asn-DL-Asp(1)-DL-xiIle-DL-Phe-Gly-DL-Ala(imidazol-2-yl)-DL-Tyr-DL-Ser-Gly-DL-Asp-DL-Phe-OH

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%
CHEMBL4040	P28482	MAP kinase ERK2	99.94%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.71%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.27%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.72%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.69%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.26%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.86%	88.42%
CHEMBL236	P41143	Delta opioid receptor	97.63%	99.35%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.03%	88.56%
CHEMBL1255126	O15151	Protein Mdm4	97.00%	90.20%
CHEMBL2535	P11166	Glucose transporter	96.33%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.18%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.80%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.70%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.32%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.22%	99.15%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.15%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	93.67%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.58%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.57%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	91.74%	89.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.47%	92.67%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.46%	83.10%
CHEMBL3837	P07711	Cathepsin L	90.90%	96.61%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.71%	82.86%
CHEMBL261	P00915	Carbonic anhydrase I	89.32%	96.76%
CHEMBL4801	P29466	Caspase-1	89.22%	96.85%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	88.76%	99.09%
CHEMBL1293287	P14735	Insulin-degrading enzyme	88.51%	88.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.42%	95.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.87%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.57%	96.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.38%	98.05%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.64%	90.24%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	86.21%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.18%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.98%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.73%	96.37%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.43%	99.23%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.36%	96.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.05%	82.38%
CHEMBL4071	P08311	Cathepsin G	84.96%	94.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.79%	94.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.70%	95.38%
CHEMBL2514	O95665	Neurotensin receptor 2	84.66%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.61%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	83.75%	98.59%
CHEMBL1937	Q92769	Histone deacetylase 2	83.69%	94.75%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	83.40%	97.88%
CHEMBL4208	P20618	Proteasome component C5	82.09%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.73%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16132187
• LOTUS: LTS0110057
• wikiData: Q105109967