H-Glu-Ile-Glu-Lys-Arg-Ala-Glu-Glu-Leu-Ser-Gly-Gln-Ile-Asp-Ser-OH

Details

• Internal ID: e30ae2d3-df6b-4077-bf95-da145c23bbd4
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CCC(=O)O)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)N
• InChI: InChI=1S/C70H118N20O29/c1-8-33(5)54(89-57(106)36(72)15-21-49(95)96)67(116)84-42(19-24-52(101)102)62(111)81-37(13-10-11-25-71)60(109)82-38(14-12-26-76-70(74)75)59(108)78-35(7)56(105)80-40(17-22-50(97)98)61(110)83-41(18-23-51(99)100)63(112)85-43(27-32(3)4)65(114)87-45(30-91)58(107)77-29-48(94)79-39(16-20-47(73)93)64(113)90-55(34(6)9-2)68(117)86-44(28-53(103)104)66(115)88-46(31-92)69(118)119/h32-46,54-55,91-92H,8-31,71-72H2,1-7H3,(H2,73,93)(H,77,107)(H,78,108)(H,79,94)(H,80,105)(H,81,111)(H,82,109)(H,83,110)(H,84,116)(H,85,112)(H,86,117)(H,87,114)(H,88,115)(H,89,106)(H,90,113)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,118,119)(H4,74,75,76)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,54-,55-/m0/s1
• InChI Key: KBRYSIRAJIVHAO-KFVCWCRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₁₈N₂₀O₂₉
• Molecular Weight: 1703.80 g/mol
• Exact Mass: 1702.8373578 g/mol
• Topological Polar Surface Area (TPSA): 831.00 Ų
• XlogP: -12.90
• Atomic LogP (AlogP): -9.66
• H-Bond Acceptor: 26
• H-Bond Donor: 27
• Rotatable Bonds: 62

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7214	72.14%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6325	63.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8956	89.56%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	+	0.8192	81.92%
CYP3A4 substrate	+	0.6954	69.54%
CYP2C9 substrate	+	0.5951	59.51%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	-	0.8500	85.00%
CYP2C9 inhibition	-	0.8246	82.46%
CYP2C19 inhibition	-	0.7822	78.22%
CYP2D6 inhibition	-	0.8529	85.29%
CYP1A2 inhibition	-	0.8495	84.95%
CYP2C8 inhibition	+	0.6068	60.68%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5933	59.33%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.8029	80.29%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6808	68.08%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5209	52.09%
skin sensitisation	-	0.8556	85.56%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5304	53.04%
Acute Oral Toxicity (c)	III	0.6501	65.01%
Estrogen receptor binding	+	0.5322	53.22%
Androgen receptor binding	+	0.7064	70.64%
Thyroid receptor binding	+	0.7040	70.40%
Glucocorticoid receptor binding	+	0.7817	78.17%
Aromatase binding	+	0.7910	79.10%
PPAR gamma	+	0.7544	75.44%
Honey bee toxicity	-	0.7920	79.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5089	50.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.82%	99.35%
CHEMBL4040	P28482	MAP kinase ERK2	99.75%	83.82%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.45%	98.94%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.90%	97.23%
CHEMBL230	P35354	Cyclooxygenase-2	98.88%	89.63%
CHEMBL1255126	O15151	Protein Mdm4	98.56%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	98.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.17%	93.56%
CHEMBL3837	P07711	Cathepsin L	97.72%	96.61%
CHEMBL2514	O95665	Neurotensin receptor 2	97.69%	100.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.64%	99.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.63%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.19%	97.21%
CHEMBL4801	P29466	Caspase-1	97.10%	96.85%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.10%	96.67%
CHEMBL3776	Q14790	Caspase-8	96.91%	97.06%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.87%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.35%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.32%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.04%	90.17%
CHEMBL237	P41145	Kappa opioid receptor	95.69%	98.10%
CHEMBL3176	O43603	Galanin receptor 2	95.68%	98.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.45%	88.42%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.50%	98.33%
CHEMBL204	P00734	Thrombin	94.24%	96.01%
CHEMBL3018	Q9Y5Y6	Matriptase	93.88%	98.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.70%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.46%	95.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	92.64%	92.32%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	91.74%	95.20%
CHEMBL2334	P42574	Caspase-3	91.17%	98.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.06%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	90.71%	93.18%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.21%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.93%	96.90%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.85%	95.52%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.56%	89.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.47%	96.28%
CHEMBL340	P08684	Cytochrome P450 3A4	89.41%	91.19%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.41%	97.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.07%	93.10%
CHEMBL259	P32245	Melanocortin receptor 4	88.95%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.18%	93.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.93%	96.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.85%	94.66%
CHEMBL3308	P55212	Caspase-6	87.72%	97.56%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.58%	96.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.51%	100.00%
CHEMBL260	Q16539	MAP kinase p38 alpha	87.30%	97.78%
CHEMBL2973	O75116	Rho-associated protein kinase 2	87.27%	96.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.57%	95.71%
CHEMBL1873	P00750	Tissue-type plasminogen activator	86.45%	93.33%
CHEMBL2885	P07451	Carbonic anhydrase III	85.95%	87.45%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.86%	86.67%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	84.67%	97.88%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	84.16%	97.43%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.73%	96.37%
CHEMBL3984	Q99640	Tyrosine- and threonine-specific cdc2-inhibitory kinase	83.40%	85.00%
CHEMBL4079	P25098	G-protein coupled receptor kinase 2	82.09%	97.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.04%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.60%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.31%	94.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.28%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.09%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.76%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.40%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101944856
• LOTUS: LTS0214884
• wikiData: Q105138499