L-Aspartamide, 5-oxo-L-prolyl-L-threonyl-L-phenylalanyl-L-glutaminyl-L-tyrosyl-L-seryl-L-arginylglycyl-L-tryptophyl-L-threonyl-

Details

• Internal ID: 1e6884d8-e683-43c3-9846-4b3b2cc801ee
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• InChI: InChI=1S/C62H84N18O18/c1-30(82)50(60(97)75-41(52(65)89)26-47(64)86)80-58(95)44(25-34-27-69-37-12-7-6-11-36(34)37)72-49(88)28-70-53(90)38(13-8-22-68-62(66)67)73-59(96)45(29-81)78-57(94)42(24-33-14-16-35(84)17-15-33)76-54(91)40(18-20-46(63)85)74-56(93)43(23-32-9-4-3-5-10-32)77-61(98)51(31(2)83)79-55(92)39-19-21-48(87)71-39/h3-7,9-12,14-17,27,30-31,38-45,50-51,69,81-84H,8,13,18-26,28-29H2,1-2H3,(H2,63,85)(H2,64,86)(H2,65,89)(H,70,90)(H,71,87)(H,72,88)(H,73,96)(H,74,93)(H,75,97)(H,76,91)(H,77,98)(H,78,94)(H,79,92)(H,80,95)(H4,66,67,68)/t30-,31-,38+,39+,40+,41+,42+,43+,44+,45+,50+,51+/m1/s1
• InChI Key: UOABGUNWRLWTJU-YPKDOBRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₈₄N₁₈O₁₈
• Molecular Weight: 1369.40 g/mol
• Exact Mass: 1368.62109790 g/mol
• Topological Polar Surface Area (TPSA): 610.00 Ų
• XlogP: -6.00

Synonyms

• Corazonin
• L-Aspartamide, 5-oxo-L-prolyl-L-threonyl-L-phenylalanyl-L-glutaminyl-L-tyrosyl-L-seryl-L-arginylglycyl-L-tryptophyl-L-threonyl-
• AS-76818
• A11962

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	99.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.93%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.37%	83.82%
CHEMBL259	P32245	Melanocortin receptor 4	99.25%	95.38%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.08%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.72%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	98.07%	90.20%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.25%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.08%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.81%	94.45%
CHEMBL2535	P11166	Glucose transporter	96.67%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.48%	97.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.34%	91.81%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	96.01%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.96%	91.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.83%	94.66%
CHEMBL1914	P06276	Butyrylcholinesterase	94.97%	95.00%
CHEMBL3176	O43603	Galanin receptor 2	94.90%	98.89%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.69%	98.94%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.34%	88.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.86%	88.42%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.56%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	92.70%	100.00%
CHEMBL4644	P41968	Melanocortin receptor 3	92.29%	99.52%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	91.15%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.82%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.57%	96.47%
CHEMBL3837	P07711	Cathepsin L	90.16%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.94%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.84%	98.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.98%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.88%	92.67%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	88.86%	95.52%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.03%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL4608	P33032	Melanocortin receptor 5	87.15%	97.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.59%	83.10%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	86.28%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.11%	91.19%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.05%	82.86%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.02%	95.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.62%	89.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.39%	95.00%
CHEMBL4123	P30989	Neurotensin receptor 1	85.16%	96.67%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.84%	96.25%
CHEMBL1293287	P14735	Insulin-degrading enzyme	84.30%	88.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.24%	98.05%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.91%	99.15%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.11%	93.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.96%	96.28%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.07%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.66%	89.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.40%	96.00%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	81.14%	90.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.88%	94.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.53%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102167817
• LOTUS: LTS0137119
• wikiData: Q105276238