Synechocystis ferritin

Details

• Internal ID: 8ff8c3e1-5c2d-4ccb-b0a4-ee4102041537
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 1-[6-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]amino]hexanoyl]-N-[1-[[1-[[1-[[1-[(5-amino-1,5-dioxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)N)C=O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCSC)N
• SMILES (Isomeric): CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)N)C=O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCSC)N
• InChI: InChI=1S/C46H83N13O11S/c1-26(2)23-34(43(67)52-28(5)39(63)54-30(25-60)16-17-36(50)61)57-45(69)38(27(3)4)58-40(64)29(6)53-44(68)35-15-12-21-59(35)46(70)33(14-9-11-20-48)55-37(62)24-51-42(66)32(13-8-10-19-47)56-41(65)31(49)18-22-71-7/h25-35,38H,8-24,47-49H2,1-7H3,(H2,50,61)(H,51,66)(H,52,67)(H,53,68)(H,54,63)(H,55,62)(H,56,65)(H,57,69)(H,58,64)
• InChI Key: CRNBNAMWJPGWNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₃N₁₃O₁₁S
• Molecular Weight: 1026.30 g/mol
• Exact Mass: 1025.60557169 g/mol
• Topological Polar Surface Area (TPSA): 417.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.97
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7614	76.14%
Caco-2	-	0.8590	85.90%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6733	67.33%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9520	95.20%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.8937	89.37%
CYP3A4 substrate	+	0.7269	72.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8175	81.75%
CYP3A4 inhibition	-	0.9738	97.38%
CYP2C9 inhibition	-	0.9151	91.51%
CYP2C19 inhibition	-	0.7913	79.13%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.9362	93.62%
CYP2C8 inhibition	+	0.6357	63.57%
CYP inhibitory promiscuity	-	0.9921	99.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6666	66.66%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.8629	86.29%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3977	39.77%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8986	89.86%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7350	73.50%
Acute Oral Toxicity (c)	III	0.6913	69.13%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	+	0.6540	65.40%
Thyroid receptor binding	+	0.5158	51.58%
Glucocorticoid receptor binding	+	0.5472	54.72%
Aromatase binding	+	0.7123	71.23%
PPAR gamma	+	0.7386	73.86%
Honey bee toxicity	-	0.7391	73.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.5842	58.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.95%	89.63%
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	99.76%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.74%	98.33%
CHEMBL4801	P29466	Caspase-1	99.70%	96.85%
CHEMBL236	P41143	Delta opioid receptor	99.49%	99.35%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	99.24%	99.77%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	99.23%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	98.99%	100.00%
CHEMBL204	P00734	Thrombin	98.99%	96.01%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.77%	98.94%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	98.61%	98.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.25%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	98.12%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.47%	92.38%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.46%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.35%	97.23%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	97.10%	83.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.00%	100.00%
CHEMBL3837	P07711	Cathepsin L	96.67%	96.61%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.28%	88.42%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.25%	96.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.17%	95.71%
CHEMBL3176	O43603	Galanin receptor 2	96.13%	98.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.91%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.62%	97.21%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.56%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.47%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.47%	97.09%
CHEMBL249	P25103	Neurokinin 1 receptor	94.83%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL4123	P30989	Neurotensin receptor 1	94.61%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.34%	93.00%
CHEMBL3018	Q9Y5Y6	Matriptase	94.24%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.95%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.77%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.75%	95.17%
CHEMBL4581	P52732	Kinesin-like protein 1	93.31%	93.18%
CHEMBL283	P08254	Matrix metalloproteinase 3	93.16%	97.29%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.11%	96.28%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	93.09%	95.20%
CHEMBL1873	P00750	Tissue-type plasminogen activator	93.07%	93.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.00%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.73%	96.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.50%	82.38%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	92.06%	95.36%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.96%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.80%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.78%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.68%	97.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.68%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	91.41%	94.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	91.38%	96.00%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	91.23%	82.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.40%	85.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	90.15%	95.52%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.61%	95.00%
CHEMBL1801	P00747	Plasminogen	89.40%	92.44%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.78%	97.14%
CHEMBL1914	P06276	Butyrylcholinesterase	88.70%	95.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.51%	96.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.96%	94.33%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	87.94%	93.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.91%	99.18%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	87.85%	90.24%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	87.30%	95.27%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	86.86%	92.80%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.53%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.51%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.86%	96.90%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.73%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.60%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.23%	89.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.11%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.10%	90.08%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.53%	91.38%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.25%	96.33%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.41%	94.55%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.41%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	81.92%	95.38%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.88%	96.25%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.88%	89.33%
CHEMBL2973	O75116	Rho-associated protein kinase 2	81.27%	96.73%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	81.11%	91.96%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.94%	98.77%
CHEMBL2885	P07451	Carbonic anhydrase III	80.65%	87.45%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.49%	96.67%
CHEMBL206	P03372	Estrogen receptor alpha	80.29%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584447
• LOTUS: LTS0107971
• wikiData: Q77369191