Marinostatin

Details

• Internal ID: 51d9a1b2-98f1-434d-a51c-ba03d087d49e
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-20-methyl-16-(2-methylsulfanylethyl)-3,9,12,15,18,22,25,28,32,35-decaoxo-21,33-dioxa-2,8,11,14,17,26,29,36-octazatricyclo[22.10.2.04,8]hexatriacontane-30-carbonyl]amino]pentanedioic acid
• InChI: InChI=1S/C60H83N15O21S/c1-29(65-49(83)34(61)23-31-9-5-4-6-10-31)48(82)74-47-30(2)96-46(81)26-39-53(87)72-41(27-76)54(88)69-38(52(86)68-37(59(93)94)17-18-44(78)79)25-45(80)95-28-42(55(89)70-39)73-56(90)43-12-8-21-75(43)58(92)40(24-32-13-15-33(77)16-14-32)71-50(84)35(11-7-20-64-60(62)63)66-51(85)36(19-22-97-3)67-57(47)91/h4-6,9-10,13-16,29-30,34-43,47,76-77H,7-8,11-12,17-28,61H2,1-3H3,(H,65,83)(H,66,85)(H,67,91)(H,68,86)(H,69,88)(H,70,89)(H,71,84)(H,72,87)(H,73,90)(H,74,82)(H,78,79)(H,93,94)(H4,62,63,64)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
• InChI Key: JZUVZIYGKYSJHT-JFCKRRLISA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₈₃N₁₅O₂₁S
• Molecular Weight: 1382.50 g/mol
• Exact Mass: 1381.56086589 g/mol
• Topological Polar Surface Area (TPSA): 595.00 Ų
• XlogP: -6.10

Synonyms

• RefChem:155877
• (2S)-2-(((1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-(((2S)-2-(((2S)-2-amino-3-phenylpropanoyl)amino)propanoyl)amino)-13-(3-(diaminomethylideneamino)propyl)-27-(hydroxymethyl)-10-((4-hydroxyphenyl)methyl)-20-methyl-16-(2-methylsulfanylethyl)-3,9,12,15,18,22,25,28,32,35-decaoxo-21,33-dioxa-2,8,11,14,17,26,29,36-octazatricyclo(22.10.2.04,8)hexatriacontane-30-carbonyl)amino)pentanedioic acid
• CHEMBL409387
• SCHEMBL29411609
• CHEBI:221095

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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%
CHEMBL236	P41143	Delta opioid receptor	99.76%	99.35%
CHEMBL4040	P28482	MAP kinase ERK2	99.02%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.38%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.60%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.53%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	97.03%	90.20%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.77%	97.64%
CHEMBL3837	P07711	Cathepsin L	96.56%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	96.41%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.99%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.95%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.78%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.56%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.19%	90.71%
CHEMBL1293287	P14735	Insulin-degrading enzyme	95.06%	88.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.61%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.51%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.51%	82.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.95%	93.00%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	93.77%	97.79%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.74%	97.43%
CHEMBL2514	O95665	Neurotensin receptor 2	91.21%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.40%	96.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.76%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.48%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.30%	99.23%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.15%	96.67%
CHEMBL340	P08684	Cytochrome P450 3A4	88.83%	91.19%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.63%	98.05%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.58%	97.23%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.43%	96.11%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.41%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.35%	100.00%
CHEMBL249	P25103	Neurokinin 1 receptor	87.24%	99.17%
CHEMBL4644	P41968	Melanocortin receptor 3	86.87%	99.52%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.81%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.69%	97.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.74%	92.88%
CHEMBL226	P30542	Adenosine A1 receptor	84.48%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.88%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.85%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.11%	91.71%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	83.05%	98.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.70%	90.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.36%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.26%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.22%	92.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.94%	98.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.82%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.45%	88.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.38%	90.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.94%	93.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.91%	95.83%
CHEMBL2535	P11166	Glucose transporter	80.33%	98.75%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	80.18%	98.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42624949
• LOTUS: LTS0135444
• wikiData: Q105137607