H-Gly-DL-Leu-DL-Val-DL-Pro-DL-Asn-DL-Leu-DL-Leu-DL-Asn-DL-Asn-DL-Leu-Gly-DL-Leu-OH

Details

• Internal ID: a7c97d13-c0d4-4771-8072-f05bd3f537a7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• InChI: InChI=1S/C56H97N15O16/c1-26(2)16-32(47(77)61-25-45(76)63-39(56(86)87)20-30(9)10)64-50(80)36(21-41(58)72)68-51(81)37(22-42(59)73)67-49(79)35(19-29(7)8)65-48(78)34(18-28(5)6)66-52(82)38(23-43(60)74)69-54(84)40-14-13-15-71(40)55(85)46(31(11)12)70-53(83)33(17-27(3)4)62-44(75)24-57/h26-40,46H,13-25,57H2,1-12H3,(H2,58,72)(H2,59,73)(H2,60,74)(H,61,77)(H,62,75)(H,63,76)(H,64,80)(H,65,78)(H,66,82)(H,67,79)(H,68,81)(H,69,84)(H,70,83)(H,86,87)
• InChI Key: ZASQPPODMTYWSQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₇N₁₅O₁₆
• Molecular Weight: 1236.50 g/mol
• Exact Mass: 1235.72377207 g/mol
• Topological Polar Surface Area (TPSA): 504.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -3.99
• H-Bond Acceptor: 16
• H-Bond Donor: 15
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5997	59.97%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4740	47.40%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8787	87.87%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9277	92.77%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.7444	74.44%
CYP3A4 substrate	+	0.6734	67.34%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8275	82.75%
CYP3A4 inhibition	-	0.9729	97.29%
CYP2C9 inhibition	-	0.9310	93.10%
CYP2C19 inhibition	-	0.8647	86.47%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.9307	93.07%
CYP2C8 inhibition	-	0.6666	66.66%
CYP inhibitory promiscuity	-	0.9744	97.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6550	65.50%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.7873	78.73%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3793	37.93%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7323	73.23%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9017	90.17%
Acute Oral Toxicity (c)	III	0.6151	61.51%
Estrogen receptor binding	+	0.7338	73.38%
Androgen receptor binding	+	0.6081	60.81%
Thyroid receptor binding	+	0.5216	52.16%
Glucocorticoid receptor binding	+	0.6075	60.75%
Aromatase binding	+	0.7112	71.12%
PPAR gamma	+	0.7183	71.83%
Honey bee toxicity	-	0.8513	85.13%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4870	48.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.04%	89.63%
CHEMBL237	P41145	Kappa opioid receptor	98.85%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.50%	98.33%
CHEMBL3837	P07711	Cathepsin L	98.36%	96.61%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.58%	98.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	97.19%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	96.96%	96.67%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.73%	92.38%
CHEMBL4801	P29466	Caspase-1	96.30%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.10%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	96.04%	90.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.99%	98.94%
CHEMBL3176	O43603	Galanin receptor 2	95.80%	98.89%
CHEMBL236	P41143	Delta opioid receptor	95.75%	99.35%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.41%	88.42%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.24%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.16%	94.66%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	95.04%	95.52%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	95.00%	99.77%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.99%	96.03%
CHEMBL204	P00734	Thrombin	94.91%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.89%	97.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.30%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.60%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	93.59%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.86%	97.21%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	92.72%	92.80%
CHEMBL3468	P55210	Caspase-7	92.60%	95.68%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.34%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.29%	93.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.20%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.13%	97.25%
CHEMBL1981	P06213	Insulin receptor	91.64%	97.37%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.37%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.25%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.13%	95.17%
CHEMBL274	P51681	C-C chemokine receptor type 5	90.61%	98.77%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.03%	93.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.99%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.93%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.46%	97.50%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	89.24%	97.43%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.57%	96.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.22%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.19%	91.11%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.72%	89.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.43%	97.23%
CHEMBL206	P03372	Estrogen receptor alpha	87.41%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.20%	82.38%
CHEMBL4208	P20618	Proteasome component C5	86.96%	90.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.84%	83.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.83%	90.24%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	86.53%	82.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.12%	89.50%
CHEMBL220	P22303	Acetylcholinesterase	85.49%	94.45%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.30%	81.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.02%	99.17%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.99%	97.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	83.26%	95.38%
CHEMBL1255126	O15151	Protein Mdm4	83.15%	90.20%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.85%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.44%	95.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.04%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.97%	97.64%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.85%	95.36%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.61%	94.33%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.55%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.10%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162932085
• LOTUS: LTS0136063
• wikiData: Q105370088