H-Asn-Gly-Ala-Leu-D-Pro-Lys-Pro-Leu-Glu-Leu-Lys-OH

Details

• Internal ID: 551de946-040c-4918-a565-411d9a9bcade
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• InChI: InChI=1S/C54H94N14O15/c1-29(2)24-37(49(77)63-36(54(82)83)15-9-11-21-56)64-47(75)34(18-19-44(71)72)61-48(76)38(25-30(3)4)65-51(79)41-17-12-22-67(41)52(80)35(14-8-10-20-55)62-50(78)40-16-13-23-68(40)53(81)39(26-31(5)6)66-45(73)32(7)60-43(70)28-59-46(74)33(57)27-42(58)69/h29-41H,8-28,55-57H2,1-7H3,(H2,58,69)(H,59,74)(H,60,70)(H,61,76)(H,62,78)(H,63,77)(H,64,75)(H,65,79)(H,66,73)(H,71,72)(H,82,83)/t32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m0/s1
• InChI Key: OKAPCYRKGWAJRR-ADCCGAMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₄N₁₄O₁₅
• Molecular Weight: 1179.40 g/mol
• Exact Mass: 1178.70230835 g/mol
• Topological Polar Surface Area (TPSA): 469.00 Ų
• XlogP: -6.10
• Atomic LogP (AlogP): -2.95
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 38

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6906	69.06%
Caco-2	-	0.8594	85.94%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5038	50.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9480	94.80%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8080	80.80%
CYP3A4 substrate	+	0.7089	70.89%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8275	82.75%
CYP3A4 inhibition	-	0.9421	94.21%
CYP2C9 inhibition	-	0.9058	90.58%
CYP2C19 inhibition	-	0.8655	86.55%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.9264	92.64%
CYP2C8 inhibition	-	0.5897	58.97%
CYP inhibitory promiscuity	-	0.9774	97.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6264	62.64%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3779	37.79%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.8875	88.75%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8398	83.98%
Acute Oral Toxicity (c)	III	0.6343	63.43%
Estrogen receptor binding	+	0.7379	73.79%
Androgen receptor binding	+	0.6994	69.94%
Thyroid receptor binding	+	0.5267	52.67%
Glucocorticoid receptor binding	+	0.6112	61.12%
Aromatase binding	+	0.7314	73.14%
PPAR gamma	+	0.7477	74.77%
Honey bee toxicity	-	0.8229	82.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.4832	48.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.81%	89.63%
CHEMBL237	P41145	Kappa opioid receptor	99.79%	98.10%
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.74%	99.35%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.52%	98.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	99.40%	96.67%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	99.37%	99.77%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.03%	93.10%
CHEMBL2514	O95665	Neurotensin receptor 2	98.92%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.58%	98.94%
CHEMBL221	P23219	Cyclooxygenase-1	98.53%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	98.35%	82.69%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	98.33%	98.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.09%	93.56%
CHEMBL1255126	O15151	Protein Mdm4	96.91%	90.20%
CHEMBL4801	P29466	Caspase-1	96.51%	96.85%
CHEMBL3176	O43603	Galanin receptor 2	96.43%	98.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.40%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.34%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.29%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	96.18%	83.82%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.75%	92.38%
CHEMBL3837	P07711	Cathepsin L	95.70%	96.61%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.57%	96.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.51%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	95.42%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.24%	94.66%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	94.92%	95.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.74%	97.09%
CHEMBL2973	O75116	Rho-associated protein kinase 2	94.45%	96.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.76%	95.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.72%	97.21%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.52%	82.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.27%	93.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	93.23%	97.86%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.81%	88.42%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.63%	97.23%
CHEMBL340	P08684	Cytochrome P450 3A4	92.50%	91.19%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.34%	96.28%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.91%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.85%	98.05%
CHEMBL3018	Q9Y5Y6	Matriptase	91.80%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.05%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL3468	P55210	Caspase-7	90.65%	95.68%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.62%	85.00%
CHEMBL206	P03372	Estrogen receptor alpha	90.41%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.10%	94.45%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.72%	98.77%
CHEMBL1981	P06213	Insulin receptor	89.26%	97.37%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.25%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.39%	96.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.95%	92.32%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.63%	83.14%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	87.31%	98.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.71%	95.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	86.69%	95.27%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.67%	95.36%
CHEMBL3629	P68400	Casein kinase II alpha	86.62%	98.89%
CHEMBL1873	P00750	Tissue-type plasminogen activator	86.38%	93.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.36%	97.64%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.31%	96.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.00%	97.25%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	85.99%	82.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.96%	95.50%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	85.90%	93.45%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.89%	97.43%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.57%	97.50%
CHEMBL249	P25103	Neurokinin 1 receptor	85.29%	99.17%
CHEMBL283	P08254	Matrix metalloproteinase 3	84.85%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.66%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.42%	90.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.41%	97.50%
CHEMBL204	P00734	Thrombin	84.14%	96.01%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.95%	96.11%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.17%	82.86%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	83.10%	88.89%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.13%	81.29%
CHEMBL5028	O14672	ADAM10	82.02%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.89%	95.89%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.65%	96.33%
CHEMBL3776	Q14790	Caspase-8	81.58%	97.06%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.49%	90.24%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.36%	97.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.22%	94.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.13%	89.33%
CHEMBL4581	P52732	Kinesin-like protein 1	80.50%	93.18%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	80.32%	93.90%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.22%	92.80%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	80.02%	85.00%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162918878
• LOTUS: LTS0196472
• wikiData: Q105193433