N(1)Gly-DL-Ser-DL-Gln-DL-Leu-DL-Val-DL-Tyr-DL-Arg-DL-Glu(1)-DL-Trp-DL-Val-Gly-DL-His-DL-Ser-DL-Asn-DL-Val-DL-xiIle-DL-Lys-DL-Pro-OH

Details

• Internal ID: 741c498b-5d64-4a1b-99ba-8bc68865fd7a
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 1-[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[8-(3-amino-3-oxopropyl)-20-(3-carbamimidamidopropyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclohexacosane-23-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• InChI: InChI=1S/C94H143N27O25/c1-11-50(10)77(91(143)111-60(20-14-15-31-95)92(144)121-33-17-22-68(121)93(145)146)120-90(142)76(49(8)9)119-85(137)65(38-70(97)126)114-87(139)67(44-123)116-82(134)64(37-53-40-100-45-105-53)106-73(129)42-104-88(140)74(47(4)5)117-84(136)63(36-52-39-102-56-19-13-12-18-55(52)56)113-80(132)59-28-30-71(127)103-41-72(128)107-66(43-122)86(138)110-58(27-29-69(96)125)79(131)112-61(34-46(2)3)83(135)118-75(48(6)7)89(141)115-62(35-51-23-25-54(124)26-24-51)81(133)108-57(78(130)109-59)21-16-32-101-94(98)99/h12-13,18-19,23-26,39-40,45-50,57-68,74-77,102,122-124H,11,14-17,20-22,27-38,41-44,95H2,1-10H3,(H2,96,125)(H2,97,126)(H,100,105)(H,103,127)(H,104,140)(H,106,129)(H,107,128)(H,108,133)(H,109,130)(H,110,138)(H,111,143)(H,112,131)(H,113,132)(H,114,139)(H,115,141)(H,116,134)(H,117,136)(H,118,135)(H,119,137)(H,120,142)(H,145,146)(H4,98,99,101)
• InChI Key: ZYWDOXCVVHITIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₄₃N₂₇O₂₅
• Molecular Weight: 2051.30 g/mol
• Exact Mass: 2051.0781980 g/mol
• Topological Polar Surface Area (TPSA): 832.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -7.42
• H-Bond Acceptor: 27
• H-Bond Donor: 29
• Rotatable Bonds: 48

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9456	94.56%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4170	41.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8006	80.06%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.7609	76.09%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.9735	97.35%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8766	87.66%
CYP3A4 substrate	+	0.7642	76.42%
CYP2C9 substrate	-	0.6116	61.16%
CYP2D6 substrate	-	0.8321	83.21%
CYP3A4 inhibition	-	0.7113	71.13%
CYP2C9 inhibition	-	0.8408	84.08%
CYP2C19 inhibition	-	0.8170	81.70%
CYP2D6 inhibition	-	0.8848	88.48%
CYP1A2 inhibition	-	0.8285	82.85%
CYP2C8 inhibition	+	0.8680	86.80%
CYP inhibitory promiscuity	-	0.9081	90.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5777	57.77%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7814	78.14%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7254	72.54%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8614	86.14%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8483	84.83%
Acute Oral Toxicity (c)	III	0.5376	53.76%
Estrogen receptor binding	-	0.5410	54.10%
Androgen receptor binding	+	0.6468	64.68%
Thyroid receptor binding	+	0.8071	80.71%
Glucocorticoid receptor binding	+	0.8341	83.41%
Aromatase binding	+	0.8183	81.83%
PPAR gamma	+	0.7672	76.72%
Honey bee toxicity	-	0.6053	60.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8859	88.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.99%	98.95%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.68%	97.64%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.67%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.64%	97.23%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	99.60%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.56%	98.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.46%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	99.12%	90.20%
CHEMBL3837	P07711	Cathepsin L	99.10%	96.61%
CHEMBL3310	Q96DB2	Histone deacetylase 11	99.02%	88.56%
CHEMBL2514	O95665	Neurotensin receptor 2	98.97%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.95%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.92%	94.66%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.86%	98.33%
CHEMBL1937	Q92769	Histone deacetylase 2	98.44%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.25%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.82%	82.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	97.03%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.76%	97.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.74%	88.42%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.68%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.40%	99.17%
CHEMBL1293287	P14735	Insulin-degrading enzyme	96.34%	88.10%
CHEMBL3176	O43603	Galanin receptor 2	96.30%	98.89%
CHEMBL220	P22303	Acetylcholinesterase	96.25%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	96.03%	95.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	95.73%	99.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.54%	82.69%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.21%	96.11%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.16%	96.31%
CHEMBL230	P35354	Cyclooxygenase-2	95.12%	89.63%
CHEMBL2535	P11166	Glucose transporter	95.03%	98.75%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.47%	90.24%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	94.43%	82.86%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.39%	98.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	94.13%	85.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	93.80%	96.69%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	93.75%	92.32%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.58%	96.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.26%	95.89%
CHEMBL4123	P30989	Neurotensin receptor 1	92.84%	96.67%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	92.83%	95.52%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.56%	95.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	92.24%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	92.05%	97.64%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	91.98%	96.25%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	91.18%	89.33%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.13%	97.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.06%	90.71%
CHEMBL3468	P55210	Caspase-7	91.03%	95.68%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.90%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.69%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	90.24%	95.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.03%	95.83%
CHEMBL3202	P48147	Prolyl endopeptidase	90.02%	90.65%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.93%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.73%	97.14%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.71%	96.03%
CHEMBL4801	P29466	Caspase-1	89.70%	96.85%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.58%	95.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.55%	95.56%
CHEMBL4644	P41968	Melanocortin receptor 3	89.44%	99.52%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.21%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.94%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.88%	96.47%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.72%	91.38%
CHEMBL255	P29275	Adenosine A2b receptor	88.48%	98.59%
CHEMBL1075317	P61964	WD repeat-containing protein 5	87.20%	96.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.90%	100.00%
CHEMBL2821	P00748	Coagulation factor XII	86.66%	96.21%
CHEMBL4581	P52732	Kinesin-like protein 1	86.64%	93.18%
CHEMBL236	P41143	Delta opioid receptor	86.40%	99.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.28%	99.15%
CHEMBL3729	P22748	Carbonic anhydrase IV	86.26%	99.23%
CHEMBL4393	P39900	Matrix metalloproteinase 12	86.08%	92.22%
CHEMBL227	P30556	Type-1 angiotensin II receptor	85.74%	99.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL1628481	P35414	Apelin receptor	85.32%	97.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.01%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.92%	93.00%
CHEMBL1914	P06276	Butyrylcholinesterase	84.66%	95.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	83.74%	99.77%
CHEMBL4040	P28482	MAP kinase ERK2	83.67%	83.82%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	83.31%	82.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.29%	94.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.01%	90.71%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.92%	96.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.66%	91.71%
CHEMBL340	P08684	Cytochrome P450 3A4	82.61%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.45%	96.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.39%	97.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.24%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155886063
• LOTUS: LTS0010592
• wikiData: Q104202942