Ser-Ala-Lys-Leu-Cys-Pro-Gly-Gly-Asn-Cys-Val

Details

• Internal ID: a555679f-bbbb-4b24-b5dc-d5df2db827fc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CO)N
• SMILES (Isomeric): C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)N
• InChI: InChI=1S/C42H73N13O14S2/c1-20(2)13-25(51-36(62)24(9-6-7-11-43)50-34(60)22(5)48-35(61)23(44)17-56)37(63)53-28(19-71)41(67)55-12-8-10-29(55)40(66)47-15-31(58)46-16-32(59)49-26(14-30(45)57)38(64)52-27(18-70)39(65)54-33(21(3)4)42(68)69/h20-29,33,56,70-71H,6-19,43-44H2,1-5H3,(H2,45,57)(H,46,58)(H,47,66)(H,48,61)(H,49,59)(H,50,60)(H,51,62)(H,52,64)(H,53,63)(H,54,65)(H,68,69)/t22-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
• InChI Key: QPVDBILOWZOIEP-CSJBYALQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₃N₁₃O₁₄S₂
• Molecular Weight: 1048.20 g/mol
• Exact Mass: 1047.48413640 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: -6.70
• Atomic LogP (AlogP): -6.41
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4775	47.75%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4607	46.07%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8726	87.26%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8226	82.26%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8400	84.00%
CYP3A4 substrate	+	0.7122	71.22%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	-	0.8224	82.24%
CYP3A4 inhibition	-	0.9420	94.20%
CYP2C9 inhibition	-	0.9300	93.00%
CYP2C19 inhibition	-	0.8703	87.03%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.9211	92.11%
CYP2C8 inhibition	+	0.5360	53.60%
CYP inhibitory promiscuity	-	0.9746	97.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6311	63.11%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.7795	77.95%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	-	0.6378	63.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3795	37.95%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5133	51.33%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8225	82.25%
Acute Oral Toxicity (c)	III	0.6047	60.47%
Estrogen receptor binding	+	0.7471	74.71%
Androgen receptor binding	+	0.6461	64.61%
Thyroid receptor binding	+	0.5408	54.08%
Glucocorticoid receptor binding	+	0.5544	55.44%
Aromatase binding	+	0.7143	71.43%
PPAR gamma	+	0.7062	70.62%
Honey bee toxicity	-	0.7866	78.66%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.4154	41.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.87%	89.63%
CHEMBL237	P41145	Kappa opioid receptor	99.87%	98.10%
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.66%	98.33%
CHEMBL236	P41143	Delta opioid receptor	99.41%	99.35%
CHEMBL4801	P29466	Caspase-1	99.28%	96.85%
CHEMBL204	P00734	Thrombin	99.04%	96.01%
CHEMBL2514	O95665	Neurotensin receptor 2	98.80%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.78%	98.94%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	98.56%	99.77%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.56%	95.52%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.54%	96.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.48%	95.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.08%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.95%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL3176	O43603	Galanin receptor 2	97.70%	98.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.65%	93.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.59%	88.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.57%	93.10%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.35%	98.24%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	97.22%	96.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.18%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.51%	97.23%
CHEMBL3468	P55210	Caspase-7	95.92%	95.68%
CHEMBL220	P22303	Acetylcholinesterase	95.75%	94.45%
CHEMBL1873	P00750	Tissue-type plasminogen activator	95.74%	93.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.05%	97.21%
CHEMBL274	P51681	C-C chemokine receptor type 5	94.49%	98.77%
CHEMBL4123	P30989	Neurotensin receptor 1	94.31%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	93.99%	92.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.94%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.90%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.81%	96.00%
CHEMBL3837	P07711	Cathepsin L	93.55%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	93.43%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	93.29%	90.20%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.27%	83.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.77%	95.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.60%	99.17%
CHEMBL249	P25103	Neurokinin 1 receptor	91.24%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.22%	100.00%
CHEMBL3018	Q9Y5Y6	Matriptase	91.05%	98.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	90.96%	96.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.86%	95.58%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.45%	95.71%
CHEMBL283	P08254	Matrix metalloproteinase 3	90.20%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	90.08%	93.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.98%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.72%	91.11%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	89.72%	92.32%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.42%	96.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.17%	95.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.95%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.83%	94.45%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.49%	96.28%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.29%	94.00%
CHEMBL206	P03372	Estrogen receptor alpha	87.96%	97.64%
CHEMBL1914	P06276	Butyrylcholinesterase	87.52%	95.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.39%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.30%	90.71%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	87.28%	93.45%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.08%	82.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.95%	95.89%
CHEMBL1981	P06213	Insulin receptor	86.80%	97.37%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.73%	97.86%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	86.55%	97.43%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.20%	90.08%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.70%	98.05%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.67%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.53%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.24%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.00%	94.33%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.88%	95.27%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	83.49%	91.96%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.29%	97.29%
CHEMBL5028	O14672	ADAM10	82.28%	97.50%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.19%	94.55%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.17%	96.33%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	81.99%	94.05%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.86%	97.47%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	81.78%	85.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.75%	96.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.59%	89.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.57%	96.37%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.45%	97.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.15%	90.24%
CHEMBL3776	Q14790	Caspase-8	80.92%	97.06%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.62%	98.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134825524
• LOTUS: LTS0011432
• wikiData: Q105225623