TyrLysSerAspSerPheTyrGlyLeuMet

Details

• Internal ID: 77ca880d-a0b3-4485-8c9e-070dea73e50e
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-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]-3-hydroxy-1-oxopropan-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(CO)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=C(C=C3)O)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
• InChI: InChI=1S/C56H80N12O16S/c1-31(2)23-40(52(80)62-38(48(59)76)20-22-85-3)61-46(73)28-60-50(78)41(26-34-14-18-36(72)19-15-34)64-53(81)42(25-32-9-5-4-6-10-32)65-55(83)45(30-70)68-54(82)43(27-47(74)75)66-56(84)44(29-69)67-51(79)39(11-7-8-21-57)63-49(77)37(58)24-33-12-16-35(71)17-13-33/h4-6,9-10,12-19,31,37-45,69-72H,7-8,11,20-30,57-58H2,1-3H3,(H2,59,76)(H,60,78)(H,61,73)(H,62,80)(H,63,77)(H,64,81)(H,65,83)(H,66,84)(H,67,79)(H,68,82)(H,74,75)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
• InChI Key: ONJQALZQTBFYIT-NVAZTIMOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₀N₁₂O₁₆S
• Molecular Weight: 1209.40 g/mol
• Exact Mass: 1208.55359568 g/mol
• Topological Polar Surface Area (TPSA): 501.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -3.68
• H-Bond Acceptor: 18
• H-Bond Donor: 17
• Rotatable Bonds: 38

Synonyms

• 135690-48-1
• CHEMBL415159
• Ranatachykinin B
• SCHEMBL30475005
• BDBM50087850

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8560	85.60%
Caco-2	-	0.8701	87.01%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6376	63.76%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9613	96.13%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8840	88.40%
CYP3A4 substrate	+	0.6934	69.34%
CYP2C9 substrate	-	0.5967	59.67%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.8808	88.08%
CYP2C9 inhibition	-	0.8673	86.73%
CYP2C19 inhibition	-	0.8159	81.59%
CYP2D6 inhibition	-	0.7243	72.43%
CYP1A2 inhibition	-	0.9062	90.62%
CYP2C8 inhibition	+	0.6833	68.33%
CYP inhibitory promiscuity	-	0.9695	96.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.8091	80.91%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7140	71.40%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.7114	71.14%
skin sensitisation	-	0.8840	88.40%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4635	46.35%
Acute Oral Toxicity (c)	III	0.7287	72.87%
Estrogen receptor binding	+	0.6855	68.55%
Androgen receptor binding	+	0.7743	77.43%
Thyroid receptor binding	+	0.6384	63.84%
Glucocorticoid receptor binding	+	0.7194	71.94%
Aromatase binding	+	0.6846	68.46%
PPAR gamma	+	0.6906	69.06%
Honey bee toxicity	-	0.7801	78.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8753	87.53%

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%
CHEMBL1255126	O15151	Protein Mdm4	99.74%	90.20%
CHEMBL236	P41143	Delta opioid receptor	99.30%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.72%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.80%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.06%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	97.02%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.22%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.52%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.36%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.25%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	94.83%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.16%	91.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.63%	93.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.20%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.88%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.37%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.28%	89.33%
CHEMBL3176	O43603	Galanin receptor 2	89.79%	98.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.80%	98.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	88.76%	92.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.43%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.18%	99.15%
CHEMBL2535	P11166	Glucose transporter	88.15%	98.75%
CHEMBL4040	P28482	MAP kinase ERK2	87.53%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.82%	93.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.45%	97.14%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.33%	92.29%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.24%	82.86%
CHEMBL237	P41145	Kappa opioid receptor	86.12%	98.10%
CHEMBL1293287	P14735	Insulin-degrading enzyme	85.77%	88.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.51%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.34%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.89%	85.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.13%	98.05%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.73%	96.28%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.68%	98.94%
CHEMBL340	P08684	Cytochrome P450 3A4	82.61%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.48%	94.08%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	81.95%	96.53%
CHEMBL3401	O75469	Pregnane X receptor	81.78%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.53%	94.62%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.53%	96.03%
CHEMBL249	P25103	Neurokinin 1 receptor	80.51%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	80.42%	89.63%
CHEMBL3891	P07384	Calpain 1	80.14%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10441376
• LOTUS: LTS0209333
• wikiData: Q105194742