H-Val-Leu-Asp-Leu-Glu-Glu-Asn-Trp-Gly-Lys-OH

Details

• Internal ID: 015316ee-9731-459f-bd7b-d9e27cc39070
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C54H83N13O18/c1-26(2)19-35(63-52(82)39(23-44(74)75)66-50(80)36(20-27(3)4)67-53(83)45(57)28(5)6)49(79)62-32(14-16-42(70)71)47(77)61-33(15-17-43(72)73)48(78)65-38(22-40(56)68)51(81)64-37(21-29-24-58-31-12-8-7-11-30(29)31)46(76)59-25-41(69)60-34(54(84)85)13-9-10-18-55/h7-8,11-12,24,26-28,32-39,45,58H,9-10,13-23,25,55,57H2,1-6H3,(H2,56,68)(H,59,76)(H,60,69)(H,61,77)(H,62,79)(H,63,82)(H,64,81)(H,65,78)(H,66,80)(H,67,83)(H,70,71)(H,72,73)(H,74,75)(H,84,85)/t32-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1
• InChI Key: IWGJXYUYDHTZHT-YPFQFPMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₃N₁₃O₁₈
• Molecular Weight: 1202.30 g/mol
• Exact Mass: 1201.59790285 g/mol
• Topological Polar Surface Area (TPSA): 522.00 Ų
• XlogP: -6.40

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	99.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.74%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	99.49%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	99.01%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	98.49%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.54%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.35%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.84%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.42%	96.28%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.03%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.98%	98.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.24%	89.62%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.02%	83.10%
CHEMBL4801	P29466	Caspase-1	91.78%	96.85%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.85%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	90.64%	98.89%
CHEMBL3837	P07711	Cathepsin L	90.18%	96.61%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.35%	88.42%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.16%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.63%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.53%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.24%	97.21%
CHEMBL2535	P11166	Glucose transporter	86.80%	98.75%
CHEMBL2885	P07451	Carbonic anhydrase III	86.57%	87.45%
CHEMBL2514	O95665	Neurotensin receptor 2	86.06%	100.00%
CHEMBL3776	Q14790	Caspase-8	85.96%	97.06%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.85%	99.15%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.13%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.02%	82.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.77%	96.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.42%	98.05%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.39%	95.56%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.34%	98.94%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	83.33%	96.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.03%	96.47%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.72%	88.56%
CHEMBL3401	O75469	Pregnane X receptor	82.70%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	82.42%	93.18%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.40%	89.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.85%	89.50%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.62%	95.48%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.57%	82.69%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.17%	96.67%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.13%	90.71%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163194002
• LOTUS: LTS0033105
• wikiData: Q105121608