Ala-Ser-Gly-Trp-Val-Ala-Abu-Leu-Abu-Ile-Glu-Ala-Gly-Abu-Val-Ile-Ala-Ala-Ala

Details

• Internal ID: 4c60fd53-4c3b-4d5b-9cbd-2e3a175f67cf
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (1R,4S,5R,8S,11R,12S,15R,21R,22S,25R,28S,33S,36S,41S,44S)-11-[[(3R,6S,9S,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-bis[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC2CSC(C(C(=O)NC(C(=O)NC(C(SCC3C(=O)NC(C(=O)NC(CS(=O)C(C(C(=O)NC(C(=O)NC(C(=O)N3)C(C)CC)C(C)C)NC(=O)CNC2=O)C)C(=O)O)C)C)C(=O)N1)CC(C)C)NC(=O)C4CSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N4)C(C)C)CC5=CNC6=CC=CC=C65)CO)N)C)CCC(=O)O
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CS[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@@H](SC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CS(=O)[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)[C@@H](C)CC)C(C)C)NC(=O)CNC2=O)C)C(=O)O)C)C)C(=O)N1)CC(C)C)NC(=O)[C@@H]4CSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C(C)C)CC5=CNC6=CC=CC=C65)CO)N)C)CCC(=O)O
• InChI: InChI=1S/C81H124N20O24S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-127-40(12)62(101-73(115)51-30-126-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-63(79(121)99-60)41(13)128-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-129(125)42(14)64(95-56(104)27-85-68(52)110)80(122)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,122)(H,98,117)(H,99,121)(H,100,112)(H,101,115)(H,105,106)(H,123,124)/t37-,38-,39-,40-,41-,42-,45-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-,60-,61-,62-,63-,64-,129?/m0/s1
• InChI Key: LOHAAMWDKJNSML-MOPWJEJXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₁H₁₂₄N₂₀O₂₄S₄
• Molecular Weight: 1890.20 g/mol
• Exact Mass: 1888.7980196 g/mol
• Topological Polar Surface Area (TPSA): 773.00 Ų
• XlogP: -3.40

Synonyms

• [[(3R,6S,9S,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-isopropyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-(2-carboxyethyl)-isobutyl-isopropyl-tetramethyl-bis[(1S)-1-methylpropyl]-tridecaoxo-[?]carboxylic acid

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
CHEMBL220	P22303	Acetylcholinesterase	99.62%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.59%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.48%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.91%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.48%	97.64%
CHEMBL4071	P08311	Cathepsin G	96.89%	94.64%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.44%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.61%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.89%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.66%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.59%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	92.10%	94.75%
CHEMBL4208	P20618	Proteasome component C5	92.03%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.01%	97.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.66%	88.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.52%	96.90%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.34%	94.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.38%	97.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.59%	90.24%
CHEMBL226	P30542	Adenosine A1 receptor	88.05%	95.93%
CHEMBL255	P29275	Adenosine A2b receptor	87.32%	98.59%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	86.88%	95.42%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.87%	96.61%
CHEMBL1255126	O15151	Protein Mdm4	86.19%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.90%	90.08%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.88%	96.31%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.71%	91.71%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.61%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.47%	100.00%
CHEMBL1949	P62937	Cyclophilin A	84.98%	98.57%
CHEMBL2535	P11166	Glucose transporter	84.44%	98.75%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.38%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.75%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.75%	89.00%
CHEMBL2443	P49862	Kallikrein 7	82.54%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.46%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.07%	95.50%
CHEMBL299	P17252	Protein kinase C alpha	80.59%	98.03%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.55%	85.83%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.48%	89.62%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.37%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16204841
• LOTUS: LTS0082646
• wikiData: Q105154704