Kassinin

Details

• Internal ID: e1e59822-ef00-4ab5-9bdd-758a072217ec
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 3-amino-4-[[1-[2-[[6-amino-1-[[1-[[1-[[5-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C59H95N15O18S/c1-30(2)24-38(53(86)66-35(49(63)82)20-23-93-7)65-44(77)28-64-58(91)47(31(3)4)72-55(88)39(25-33-14-9-8-10-15-33)69-52(85)37(18-19-43(62)76)67-54(87)40(27-46(80)81)70-56(89)41(29-75)71-51(84)36(16-11-12-21-60)68-57(90)42-17-13-22-74(42)59(92)48(32(5)6)73-50(83)34(61)26-45(78)79/h8-10,14-15,30-32,34-42,47-48,75H,11-13,16-29,60-61H2,1-7H3,(H2,62,76)(H2,63,82)(H,64,91)(H,65,77)(H,66,86)(H,67,87)(H,68,90)(H,69,85)(H,70,89)(H,71,84)(H,72,88)(H,73,83)(H,78,79)(H,80,81)
• InChI Key: NXTPETCPVNEEOP-UHFFFAOYSA-N
• Popularity: 87 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₅N₁₅O₁₈S
• Molecular Weight: 1334.50 g/mol
• Exact Mass: 1333.67002241 g/mol
• Topological Polar Surface Area (TPSA): 570.00 Ų
• XlogP: -7.50
• Atomic LogP (AlogP): -5.04
• H-Bond Acceptor: 19
• H-Bond Donor: 17
• Rotatable Bonds: 43

Synonyms

• 63968-82-1
• GTPL2088
• SCHEMBL20639320
• BDBM81943
• DTXSID50895029
• CAS_45749
• NSC_45749
• Q6374755
• alpha-aspartylvalylprolyllysylseryl-alpha-aspartylglutaminylphenylalanylvalylglycylleucylmethioninamide
• CID45749; Kassinin; L-alpha-aspartyl-L-valyl-L-prolyl-L-lysyl-L-seryl-L-alpha-aspartyl-L-glutaminyl-L-phenylalanyl-L-valyl-glycyl-L-leucyl-L-methioninamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6302	63.02%
Caco-2	-	0.8656	86.56%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5333	53.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8398	83.98%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9686	96.86%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8779	87.79%
CYP3A4 substrate	+	0.7428	74.28%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8241	82.41%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.9181	91.81%
CYP2C19 inhibition	-	0.8621	86.21%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.9053	90.53%
CYP2C8 inhibition	+	0.7163	71.63%
CYP inhibitory promiscuity	-	0.9860	98.60%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6688	66.88%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7846	78.46%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6894	68.94%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5527	55.27%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.6258	62.58%
Estrogen receptor binding	+	0.6532	65.32%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	+	0.6373	63.73%
Glucocorticoid receptor binding	+	0.7347	73.47%
Aromatase binding	+	0.7449	74.49%
PPAR gamma	+	0.7287	72.87%
Honey bee toxicity	-	0.7377	73.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7604	76.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.81%	98.33%
CHEMBL237	P41145	Kappa opioid receptor	99.00%	98.10%
CHEMBL230	P35354	Cyclooxygenase-2	98.76%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	98.72%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	98.56%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	98.42%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.35%	96.67%
CHEMBL4801	P29466	Caspase-1	98.32%	96.85%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.55%	98.24%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.53%	98.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.35%	93.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.30%	88.42%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.86%	96.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.85%	82.69%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.81%	99.77%
CHEMBL4123	P30989	Neurotensin receptor 1	96.76%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.68%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.64%	93.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.41%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.21%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.97%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	95.34%	97.43%
CHEMBL3468	P55210	Caspase-7	94.77%	95.68%
CHEMBL3176	O43603	Galanin receptor 2	94.69%	98.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.26%	97.14%
CHEMBL236	P41143	Delta opioid receptor	93.51%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.42%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.51%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.97%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.47%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.25%	93.33%
CHEMBL4581	P52732	Kinesin-like protein 1	89.82%	93.18%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.39%	93.10%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.18%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.42%	96.47%
CHEMBL259	P32245	Melanocortin receptor 4	88.40%	95.38%
CHEMBL3018	Q9Y5Y6	Matriptase	88.33%	98.33%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.25%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	88.21%	92.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.92%	95.89%
CHEMBL204	P00734	Thrombin	87.62%	96.01%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.27%	93.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.19%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.39%	94.45%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.37%	89.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.56%	91.81%
CHEMBL2319	P06870	Kallikrein 1	85.23%	90.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.10%	94.66%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.71%	96.67%
CHEMBL249	P25103	Neurokinin 1 receptor	84.58%	99.17%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.01%	96.37%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.67%	94.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.46%	82.86%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.13%	83.14%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.96%	96.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.95%	95.00%
CHEMBL5028	O14672	ADAM10	82.89%	97.50%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.91%	82.50%
CHEMBL3837	P07711	Cathepsin L	81.67%	96.61%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.42%	82.38%
CHEMBL2535	P11166	Glucose transporter	80.52%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45749
• LOTUS: LTS0194692
• wikiData: Q6374755