Ser-Phe-Lys-Leu-Cys-Pro-Gly-Gly-Gln-Cys-Val

Details

• Internal ID: 31daea02-b898-4b5b-a401-67ba3a2f01f4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]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(CCC(=O)N)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N
• InChI: InChI=1S/C49H79N13O14S2/c1-26(2)19-32(58-42(68)30(13-8-9-17-50)56-45(71)33(57-41(67)29(51)23-63)20-28-11-6-5-7-12-28)44(70)60-35(25-78)48(74)62-18-10-14-36(62)47(73)54-21-38(65)53-22-39(66)55-31(15-16-37(52)64)43(69)59-34(24-77)46(72)61-40(27(3)4)49(75)76/h5-7,11-12,26-27,29-36,40,63,77-78H,8-10,13-25,50-51H2,1-4H3,(H2,52,64)(H,53,65)(H,54,73)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,72)(H,75,76)/t29-,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1
• InChI Key: PMCVRTPALFYVSL-MJAVZSKTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₉N₁₃O₁₄S₂
• Molecular Weight: 1138.40 g/mol
• Exact Mass: 1137.53108659 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -4.79
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6570	65.70%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5116	51.16%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8731	87.31%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8545	85.45%
CYP3A4 substrate	+	0.7225	72.25%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8113	81.13%
CYP3A4 inhibition	-	0.8655	86.55%
CYP2C9 inhibition	-	0.9291	92.91%
CYP2C19 inhibition	-	0.8165	81.65%
CYP2D6 inhibition	-	0.9250	92.50%
CYP1A2 inhibition	-	0.9051	90.51%
CYP2C8 inhibition	+	0.5807	58.07%
CYP inhibitory promiscuity	-	0.9422	94.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6556	65.56%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.7873	78.73%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.7478	74.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6566	65.66%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5329	53.29%
skin sensitisation	-	0.8831	88.31%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9285	92.85%
Acute Oral Toxicity (c)	III	0.6115	61.15%
Estrogen receptor binding	+	0.6906	69.06%
Androgen receptor binding	+	0.6525	65.25%
Thyroid receptor binding	+	0.5910	59.10%
Glucocorticoid receptor binding	+	0.6351	63.51%
Aromatase binding	+	0.7106	71.06%
PPAR gamma	+	0.7346	73.46%
Honey bee toxicity	-	0.7881	78.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8061	80.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.80%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	99.38%	98.10%
CHEMBL221	P23219	Cyclooxygenase-1	98.59%	90.17%
CHEMBL3837	P07711	Cathepsin L	98.53%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	98.50%	89.63%
CHEMBL2514	O95665	Neurotensin receptor 2	98.38%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	96.76%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.68%	82.69%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.60%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.51%	93.56%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.27%	98.24%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.97%	96.03%
CHEMBL1255126	O15151	Protein Mdm4	95.91%	90.20%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.69%	88.42%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.97%	100.00%
CHEMBL4801	P29466	Caspase-1	94.76%	96.85%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.66%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.61%	93.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.58%	97.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.23%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.86%	99.17%
CHEMBL4123	P30989	Neurotensin receptor 1	92.84%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.61%	98.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.38%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.98%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	90.31%	95.52%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.22%	93.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.20%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.71%	93.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.26%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	88.54%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.49%	97.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.96%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.50%	83.14%
CHEMBL3018	Q9Y5Y6	Matriptase	87.49%	98.33%
CHEMBL3176	O43603	Galanin receptor 2	87.48%	98.89%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.28%	89.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.93%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.90%	93.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.89%	82.86%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.52%	95.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.08%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.85%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.82%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.54%	96.37%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.06%	96.67%
CHEMBL5028	O14672	ADAM10	84.83%	97.50%
CHEMBL236	P41143	Delta opioid receptor	84.38%	99.35%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	83.92%	99.77%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.49%	82.38%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.94%	90.24%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.95%	94.66%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.56%	92.32%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.34%	95.50%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.27%	97.50%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	80.86%	92.17%
CHEMBL2535	P11166	Glucose transporter	80.18%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134825527
• LOTUS: LTS0157725
• wikiData: Q105211397