Sialokinin II

Details

• Internal ID: 4621d01f-b349-47d3-8de7-a698029b54fa
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (3S)-3-amino-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(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-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC(=O)O)N
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC(=O)O)N)O
• InChI: InChI=1S/C51H76N12O16S/c1-27(2)20-35(48(76)59-33(44(54)72)17-19-80-4)57-39(66)25-55-46(74)36(22-30-13-15-31(65)16-14-30)61-49(77)37(21-29-10-6-5-7-11-29)62-47(75)34(12-8-9-18-52)60-50(78)38(24-42(70)71)58-40(67)26-56-51(79)43(28(3)64)63-45(73)32(53)23-41(68)69/h5-7,10-11,13-16,27-28,32-38,43,64-65H,8-9,12,17-26,52-53H2,1-4H3,(H2,54,72)(H,55,74)(H,56,79)(H,57,66)(H,58,67)(H,59,76)(H,60,78)(H,61,77)(H,62,75)(H,63,73)(H,68,69)(H,70,71)/t28-,32+,33+,34+,35+,36+,37+,38+,43+/m1/s1
• InChI Key: DAASCSHCPGXAAM-FBCVKHONSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₆N₁₂O₁₆S
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.52229556 g/mol
• Topological Polar Surface Area (TPSA): 497.00 Ų
• XlogP: -6.80
• Atomic LogP (AlogP): -4.13
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 37

Synonyms

• 152923-42-7
• Asp-thr-gly-asp-lys-phe-tyr-gly-leu-met-NH2
• CHEMBL2347500
• BDBM50432257
• Physalemin, 1-de(5-oxo-L-proline)-2-L-aspartic acid-3-L-threonine-4-glycine-5-L-aspartic acid-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8075	80.75%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6296	62.96%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9537	95.37%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.8828	88.28%
CYP3A4 substrate	+	0.7023	70.23%
CYP2C9 substrate	-	0.5967	59.67%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.9195	91.95%
CYP2C9 inhibition	-	0.8694	86.94%
CYP2C19 inhibition	-	0.8030	80.30%
CYP2D6 inhibition	-	0.7599	75.99%
CYP1A2 inhibition	-	0.9075	90.75%
CYP2C8 inhibition	+	0.7417	74.17%
CYP inhibitory promiscuity	-	0.9767	97.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6676	66.76%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.8024	80.24%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6836	68.36%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8862	88.62%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5266	52.66%
Acute Oral Toxicity (c)	III	0.7247	72.47%
Estrogen receptor binding	+	0.7205	72.05%
Androgen receptor binding	+	0.7744	77.44%
Thyroid receptor binding	+	0.5653	56.53%
Glucocorticoid receptor binding	+	0.6661	66.61%
Aromatase binding	+	0.6839	68.39%
PPAR gamma	+	0.6987	69.87%
Honey bee toxicity	-	0.7690	76.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8869	88.69%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4429	P29371	Neurokinin 3 receptor	10.88 nM	EC50	via Super-PRED

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	99.70%	90.20%
CHEMBL236	P41143	Delta opioid receptor	98.95%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.70%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.75%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.17%	83.82%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.73%	96.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.95%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.91%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	95.61%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.46%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.12%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.00%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.77%	93.00%
CHEMBL3176	O43603	Galanin receptor 2	91.37%	98.89%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.01%	98.94%
CHEMBL2535	P11166	Glucose transporter	90.72%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.48%	95.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.24%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	89.79%	92.80%
CHEMBL230	P35354	Cyclooxygenase-2	89.32%	89.63%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.27%	98.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.20%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.18%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.32%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.53%	99.15%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.25%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.96%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.31%	94.45%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.69%	85.00%
CHEMBL1293287	P14735	Insulin-degrading enzyme	85.58%	88.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.73%	82.86%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.72%	89.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.47%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.96%	96.95%
CHEMBL3891	P07384	Calpain 1	82.53%	93.04%
CHEMBL3761	Q9HCG7	Beta-glucosidase	82.34%	99.00%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	81.61%	96.53%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.43%	93.10%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.30%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132957
• LOTUS: LTS0095479
• wikiData: Q104973366