H-DL-Pyr-DL-Gln-DL-Asp-DL-Tyr(SO3H)-DL-xiThr-Gly-DL-Trp-DL-Phe-DL-Asp-DL-Phe-NH2

Details

• Internal ID: 025493a0-4672-432a-ac80-e2d9a998e5c1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-4-[[1-[[1-[[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C62H73N13O21S/c1-32(76)53(75-61(91)44(26-35-16-18-37(19-17-35)96-97(93,94)95)72-60(90)47(29-52(82)83)73-56(86)41(20-22-48(63)77)69-55(85)40-21-23-49(78)67-40)62(92)66-31-50(79)68-45(27-36-30-65-39-15-9-8-14-38(36)39)58(88)71-43(25-34-12-6-3-7-13-34)57(87)74-46(28-51(80)81)59(89)70-42(54(64)84)24-33-10-4-2-5-11-33/h2-19,30,32,40-47,53,65,76H,20-29,31H2,1H3,(H2,63,77)(H2,64,84)(H,66,92)(H,67,78)(H,68,79)(H,69,85)(H,70,89)(H,71,88)(H,72,90)(H,73,86)(H,74,87)(H,75,91)(H,80,81)(H,82,83)(H,93,94,95)
• InChI Key: CDPLVWQVINYULI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₇₃N₁₃O₂₁S
• Molecular Weight: 1368.40 g/mol
• Exact Mass: 1367.47646756 g/mol
• Topological Polar Surface Area (TPSA): 560.00 Ų
• XlogP: -2.10

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	99.96%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.45%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.01%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.74%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.34%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	96.96%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	95.98%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	95.69%	90.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.53%	94.66%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	95.25%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.04%	90.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.03%	97.23%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.02%	91.81%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.11%	97.14%
CHEMBL2535	P11166	Glucose transporter	94.09%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.57%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.54%	96.00%
CHEMBL3729	P22748	Carbonic anhydrase IV	93.30%	99.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.97%	88.42%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.88%	88.56%
CHEMBL3837	P07711	Cathepsin L	92.44%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.08%	98.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.86%	82.69%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	91.04%	95.52%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.57%	95.89%
CHEMBL205	P00918	Carbonic anhydrase II	90.37%	98.44%
CHEMBL340	P08684	Cytochrome P450 3A4	90.02%	91.19%
CHEMBL255	P29275	Adenosine A2b receptor	89.88%	98.59%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.32%	99.15%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.23%	92.67%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	88.95%	82.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.67%	96.25%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.15%	96.67%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	87.09%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.69%	95.83%
CHEMBL4644	P41968	Melanocortin receptor 3	86.50%	99.52%
CHEMBL3176	O43603	Galanin receptor 2	84.42%	98.89%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.18%	82.86%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.05%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.94%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.28%	91.71%
CHEMBL261	P00915	Carbonic anhydrase I	82.90%	96.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.75%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.35%	96.47%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.04%	89.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.98%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.55%	93.03%
CHEMBL5028	O14672	ADAM10	81.51%	97.50%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.42%	95.48%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.92%	93.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.52%	94.00%
CHEMBL2514	O95665	Neurotensin receptor 2	80.50%	100.00%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	80.26%	90.00%
CHEMBL4393	P39900	Matrix metalloproteinase 12	80.00%	92.22%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163007864
• LOTUS: LTS0080462
• wikiData: Q104954967