Sialokinin I

Details

• Internal ID: d90f5c85-a5e3-4b9b-b1d1-90a013fe4a5f
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C51H77N13O15S/c1-27(2)20-35(48(76)60-33(44(55)72)17-19-80-4)58-40(68)25-56-46(74)36(22-30-13-15-31(66)16-14-30)62-49(77)37(21-29-10-6-5-7-11-29)63-47(75)34(12-8-9-18-52)61-50(78)38(24-42(70)71)59-41(69)26-57-51(79)43(28(3)65)64-45(73)32(53)23-39(54)67/h5-7,10-11,13-16,27-28,32-38,43,65-66H,8-9,12,17-26,52-53H2,1-4H3,(H2,54,67)(H2,55,72)(H,56,74)(H,57,79)(H,58,68)(H,59,69)(H,60,76)(H,61,78)(H,62,77)(H,63,75)(H,64,73)(H,70,71)/t28-,32+,33+,34+,35+,36+,37+,38+,43+/m1/s1
• InChI Key: PTYGRHMEBKSLJX-FBCVKHONSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₇N₁₃O₁₅S
• Molecular Weight: 1144.30 g/mol
• Exact Mass: 1143.53827997 g/mol
• Topological Polar Surface Area (TPSA): 503.00 Ų
• XlogP: -5.20
• Atomic LogP (AlogP): -4.72
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 37

Synonyms

• 152923-41-6
• Asn-thr-gly-asp-lys-phe-tyr-gly-leu-met-NH2
• Physalemin, 1-de(5-oxo-L-proline)-2-L-asparagine-3-L-threonine-4-glycine-5-L-aspartic acid-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8149	81.49%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6094	60.94%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8605	86.05%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9577	95.77%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.8913	89.13%
CYP3A4 substrate	+	0.7088	70.88%
CYP2C9 substrate	-	0.5967	59.67%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.9105	91.05%
CYP2C9 inhibition	-	0.8691	86.91%
CYP2C19 inhibition	-	0.8128	81.28%
CYP2D6 inhibition	-	0.8014	80.14%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	+	0.7473	74.73%
CYP inhibitory promiscuity	-	0.9757	97.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.8015	80.15%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6835	68.35%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8825	88.25%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5898	58.98%
Acute Oral Toxicity (c)	III	0.7009	70.09%
Estrogen receptor binding	+	0.7288	72.88%
Androgen receptor binding	+	0.7717	77.17%
Thyroid receptor binding	+	0.5685	56.85%
Glucocorticoid receptor binding	+	0.6456	64.56%
Aromatase binding	+	0.6969	69.69%
PPAR gamma	+	0.6899	68.99%
Honey bee toxicity	-	0.7594	75.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9026	90.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	99.78%	90.20%
CHEMBL236	P41143	Delta opioid receptor	99.04%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.95%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.34%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	98.16%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.44%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.96%	96.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.55%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.18%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	95.63%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.46%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.70%	95.50%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.42%	98.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.27%	93.00%
CHEMBL3176	O43603	Galanin receptor 2	93.16%	98.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.57%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL2535	P11166	Glucose transporter	91.02%	98.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.72%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.66%	95.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.24%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.49%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.39%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.35%	98.05%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.13%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.42%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.67%	94.45%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	87.51%	92.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.37%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.68%	97.14%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.21%	82.86%
CHEMBL1293287	P14735	Insulin-degrading enzyme	84.60%	88.10%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.29%	89.33%
CHEMBL230	P35354	Cyclooxygenase-2	82.91%	89.63%
CHEMBL2973	O75116	Rho-associated protein kinase 2	82.44%	96.73%
CHEMBL3761	Q9HCG7	Beta-glucosidase	82.34%	99.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.19%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.18%	96.95%
CHEMBL3891	P07384	Calpain 1	82.04%	93.04%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.94%	88.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.71%	93.10%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	80.65%	96.53%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.29%	96.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132956
• LOTUS: LTS0164053
• wikiData: Q105214973