Res-701-2

Details

• Internal ID: df035c58-f803-4dd1-a38c-1486919ba3de
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(7-hydroxy-1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C103H115N23O24/c1-53-102(148)126-34-14-24-81(126)100(146)123-79(45-85(133)109-50-86(134)114-77(43-83(104)131)97(143)119-75(40-60-47-108-69-23-12-10-20-66(60)69)96(142)121-76(42-62-49-106-52-112-62)90(136)111-51-87(135)125-88(54(2)127)101(147)113-53)99(145)120-74(39-59-46-107-68-22-11-9-19-65(59)68)95(141)117-70(35-55-15-5-3-6-16-55)91(137)115-71(36-56-17-7-4-8-18-56)93(139)122-78(44-84(105)132)98(144)118-72(37-57-26-30-63(128)31-27-57)92(138)116-73(38-58-28-32-64(129)33-29-58)94(140)124-80(103(149)150)41-61-48-110-89-67(61)21-13-25-82(89)130/h3-13,15-23,25-33,46-49,52-54,70-81,88,107-108,110,127-130H,14,24,34-45,50-51H2,1-2H3,(H2,104,131)(H2,105,132)(H,106,112)(H,109,133)(H,111,136)(H,113,147)(H,114,134)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,135)(H,149,150)/t53?,54-,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,88?/m1/s1
• InChI Key: CXJFFNSFXUKNNN-PAQLRPHSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₃H₁₁₅N₂₃O₂₄
• Molecular Weight: 2059.20 g/mol
• Exact Mass: 2058.85188646 g/mol
• Topological Polar Surface Area (TPSA): 737.00 Ų
• XlogP: 1.70

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%
CHEMBL4040	P28482	MAP kinase ERK2	99.97%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.54%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.42%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	99.09%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.89%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.16%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	98.12%	88.56%
CHEMBL3837	P07711	Cathepsin L	98.06%	96.61%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.76%	96.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	97.58%	90.20%
CHEMBL1951	P21397	Monoamine oxidase A	97.39%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.63%	95.89%
CHEMBL2535	P11166	Glucose transporter	95.07%	98.75%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	94.68%	88.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.47%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.29%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.22%	99.18%
CHEMBL4644	P41968	Melanocortin receptor 3	92.71%	99.52%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.70%	97.23%
CHEMBL3524	P56524	Histone deacetylase 4	92.23%	92.97%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.09%	98.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.87%	95.50%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	91.42%	91.43%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.88%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.34%	89.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.30%	91.81%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.17%	90.24%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	89.97%	89.76%
CHEMBL1293287	P14735	Insulin-degrading enzyme	89.51%	88.10%
CHEMBL259	P32245	Melanocortin receptor 4	89.30%	95.38%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	89.10%	96.11%
CHEMBL1937	Q92769	Histone deacetylase 2	88.54%	94.75%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	88.44%	96.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL1914	P06276	Butyrylcholinesterase	88.07%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.40%	82.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.95%	98.05%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.80%	96.39%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.68%	90.93%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.53%	92.67%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	86.34%	95.42%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.14%	97.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.43%	91.71%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.26%	99.09%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.98%	82.86%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.92%	92.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.15%	96.25%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	83.59%	96.67%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.56%	83.10%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.53%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.97%	96.90%
CHEMBL255	P29275	Adenosine A2b receptor	82.82%	98.59%
CHEMBL2514	O95665	Neurotensin receptor 2	82.14%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.02%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584388
• LOTUS: LTS0111576
• wikiData: Q77311060