H-Gly-Tyr-Ser-Asp-D-Pro-Tyr-Asp-Asn-Lys-OH

Details

• Internal ID: ed7931a9-9d89-42c9-866a-eea5a137ca73
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES (Canonical): C1CC(N(C1)C(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O
• SMILES (Isomeric): C1C[C@@H](N(C1)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C46H63N11O18/c47-14-2-1-4-27(46(74)75)51-41(69)30(18-35(49)61)52-42(70)31(19-37(63)64)53-40(68)29(17-24-8-12-26(60)13-9-24)54-44(72)34-5-3-15-57(34)45(73)32(20-38(65)66)55-43(71)33(22-58)56-39(67)28(50-36(62)21-48)16-23-6-10-25(59)11-7-23/h6-13,27-34,58-60H,1-5,14-22,47-48H2,(H2,49,61)(H,50,62)(H,51,69)(H,52,70)(H,53,68)(H,54,72)(H,55,71)(H,56,67)(H,63,64)(H,65,66)(H,74,75)/t27-,28-,29-,30-,31-,32-,33-,34+/m0/s1
• InChI Key: UBSPOCHIBQANRN-SWVHFBMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₃N₁₁O₁₈
• Molecular Weight: 1058.10 g/mol
• Exact Mass: 1057.43525420 g/mol
• Topological Polar Surface Area (TPSA): 492.00 Ų
• XlogP: -9.50
• Atomic LogP (AlogP): -5.74
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7131	71.31%
Caco-2	-	0.8644	86.44%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5271	52.71%
OATP2B1 inhibitior	-	0.7165	71.65%
OATP1B1 inhibitior	+	0.8850	88.50%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9260	92.60%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.7642	76.42%
CYP3A4 substrate	+	0.7020	70.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8006	80.06%
CYP3A4 inhibition	-	0.8840	88.40%
CYP2C9 inhibition	-	0.9365	93.65%
CYP2C19 inhibition	-	0.8776	87.76%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	-	0.9382	93.82%
CYP2C8 inhibition	+	0.5440	54.40%
CYP inhibitory promiscuity	-	0.9175	91.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6543	65.43%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7810	78.10%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7052	70.52%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5799	57.99%
skin sensitisation	-	0.9021	90.21%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8470	84.70%
Acute Oral Toxicity (c)	III	0.5859	58.59%
Estrogen receptor binding	+	0.7724	77.24%
Androgen receptor binding	+	0.6964	69.64%
Thyroid receptor binding	-	0.4882	48.82%
Glucocorticoid receptor binding	-	0.5142	51.42%
Aromatase binding	+	0.6038	60.38%
PPAR gamma	+	0.6938	69.38%
Honey bee toxicity	-	0.8146	81.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.6755	67.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.43%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	99.25%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	98.93%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.59%	93.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.33%	98.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.90%	97.23%
CHEMBL4123	P30989	Neurotensin receptor 1	97.61%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.05%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.78%	82.69%
CHEMBL3837	P07711	Cathepsin L	96.75%	96.61%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.74%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.71%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.60%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.03%	93.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.03%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	93.85%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	93.84%	91.19%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.71%	98.24%
CHEMBL2319	P06870	Kallikrein 1	92.59%	90.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.21%	95.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.00%	98.94%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	91.83%	82.86%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.79%	96.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.71%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.65%	97.21%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	91.04%	83.14%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.00%	88.42%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.19%	95.89%
CHEMBL236	P41143	Delta opioid receptor	89.24%	99.35%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.84%	85.00%
CHEMBL3176	O43603	Galanin receptor 2	88.80%	98.89%
CHEMBL249	P25103	Neurokinin 1 receptor	88.72%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.44%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.90%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.71%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	87.36%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL206	P03372	Estrogen receptor alpha	86.79%	97.64%
CHEMBL4801	P29466	Caspase-1	86.62%	96.85%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.58%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.21%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.21%	99.15%
CHEMBL1921	P47901	Vasopressin V1b receptor	85.10%	92.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.92%	89.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.41%	82.38%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.37%	93.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.84%	97.64%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.02%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.67%	93.18%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	82.60%	97.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.59%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.51%	96.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.39%	94.66%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.35%	98.89%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.03%	98.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.37%	97.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.32%	94.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.10%	100.00%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163190687
• LOTUS: LTS0252916
• wikiData: Q105269624