H-Cys-Pro-Lys-Lys-Lys-Arg-Lys-Val-Glu-Asp-Pro-NH2

Details

• Internal ID: 7032bcc7-1d0e-4938-bcc4-625fbcbbf8ae
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CS)N
• SMILES (Isomeric): CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N
• InChI: InChI=1S/C57H103N19O15S/c1-32(2)45(54(89)72-39(21-22-43(77)78)51(86)73-40(30-44(79)80)56(91)75-28-12-19-41(75)46(63)81)74-52(87)37(17-6-10-26-61)69-50(85)38(18-11-27-66-57(64)65)70-48(83)35(15-4-8-24-59)67-47(82)34(14-3-7-23-58)68-49(84)36(16-5-9-25-60)71-53(88)42-20-13-29-76(42)55(90)33(62)31-92/h32-42,45,92H,3-31,58-62H2,1-2H3,(H2,63,81)(H,67,82)(H,68,84)(H,69,85)(H,70,83)(H,71,88)(H,72,89)(H,73,86)(H,74,87)(H,77,78)(H,79,80)(H4,64,65,66)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
• InChI Key: FDLNDXHQLYMFJR-VDPSYGMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₃N₁₉O₁₅S
• Molecular Weight: 1326.60 g/mol
• Exact Mass: 1325.76017483 g/mol
• Topological Polar Surface Area (TPSA): 587.00 Ų
• XlogP: -10.50
• Atomic LogP (AlogP): -5.85
• H-Bond Acceptor: 20
• H-Bond Donor: 19
• Rotatable Bonds: 46

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5815	58.15%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5113	51.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9139	91.39%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8005	80.05%
CYP3A4 substrate	+	0.6993	69.93%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8231	82.31%
CYP3A4 inhibition	-	0.9562	95.62%
CYP2C9 inhibition	-	0.9054	90.54%
CYP2C19 inhibition	-	0.8428	84.28%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.8739	87.39%
CYP2C8 inhibition	-	0.6032	60.32%
CYP inhibitory promiscuity	-	0.9880	98.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6091	60.91%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.7522	75.22%
Skin corrosion	-	0.9193	91.93%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6537	65.37%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5821	58.21%
skin sensitisation	-	0.8463	84.63%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6928	69.28%
Acute Oral Toxicity (c)	III	0.5907	59.07%
Estrogen receptor binding	+	0.6549	65.49%
Androgen receptor binding	+	0.6989	69.89%
Thyroid receptor binding	+	0.5822	58.22%
Glucocorticoid receptor binding	+	0.6399	63.99%
Aromatase binding	+	0.7340	73.40%
PPAR gamma	+	0.7171	71.71%
Honey bee toxicity	-	0.8314	83.14%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5862	58.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.40%	98.33%
CHEMBL3468	P55210	Caspase-7	99.31%	95.68%
CHEMBL4588	P22894	Matrix metalloproteinase 8	99.14%	94.66%
CHEMBL204	P00734	Thrombin	99.07%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.89%	98.95%
CHEMBL4801	P29466	Caspase-1	98.86%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	98.71%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.28%	96.67%
CHEMBL237	P41145	Kappa opioid receptor	97.73%	98.10%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.59%	98.94%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.47%	93.10%
CHEMBL3776	Q14790	Caspase-8	96.88%	97.06%
CHEMBL4123	P30989	Neurotensin receptor 1	96.45%	96.67%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.37%	98.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.23%	82.69%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	95.96%	97.86%
CHEMBL3837	P07711	Cathepsin L	95.65%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.44%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.27%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	94.46%	92.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.29%	96.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.81%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL2334	P42574	Caspase-3	93.60%	98.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.77%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.75%	100.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.51%	99.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.32%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.04%	94.45%
CHEMBL274	P51681	C-C chemokine receptor type 5	91.63%	98.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.47%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.11%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.98%	93.00%
CHEMBL4822	P56817	Beta-secretase 1	90.57%	97.35%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.39%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.32%	90.08%
CHEMBL4581	P52732	Kinesin-like protein 1	90.26%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	89.85%	91.19%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.77%	88.42%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	88.90%	95.52%
CHEMBL236	P41143	Delta opioid receptor	88.77%	99.35%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.66%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.77%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.54%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.46%	97.21%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.91%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.82%	97.50%
CHEMBL3018	Q9Y5Y6	Matriptase	85.80%	98.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.36%	96.28%
CHEMBL221	P23219	Cyclooxygenase-1	85.27%	90.17%
CHEMBL4071	P08311	Cathepsin G	85.01%	94.64%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.87%	95.17%
CHEMBL230	P35354	Cyclooxygenase-2	84.79%	89.63%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.79%	93.33%
CHEMBL283	P08254	Matrix metalloproteinase 3	84.74%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.52%	94.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.43%	96.11%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.30%	96.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.97%	94.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.48%	95.27%
CHEMBL5028	O14672	ADAM10	83.01%	97.50%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	82.88%	98.00%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.75%	82.05%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	82.72%	83.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.57%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.34%	97.50%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	82.28%	93.45%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.28%	92.32%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.13%	93.03%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.06%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.05%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.87%	95.56%
CHEMBL3784	Q09472	Histone acetyltransferase p300	81.65%	93.33%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	81.58%	85.00%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.45%	82.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.23%	97.23%
CHEMBL3176	O43603	Galanin receptor 2	81.16%	98.89%
CHEMBL206	P03372	Estrogen receptor alpha	80.63%	97.64%
CHEMBL333	P08253	Matrix metalloproteinase-2	80.59%	96.31%
CHEMBL259	P32245	Melanocortin receptor 4	80.01%	95.38%

Plants that contains it

• Brassica juncea

Cross-Links

• PubChem: 100941590
• NPASS: NPC72033