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Ranalexin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 365fbd32-f98a-4547-b94c-ea37ebcaa9f2
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-7,10-bis(4-aminobutyl)-13-[(1R)-1-hydroxyethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C97H167N23O22S3/c1-19-55(12)76(118-88(132)68(45-52(6)7)106-73(123)48-102-72(122)47-103-83(127)67(44-51(4)5)111-82(126)62(101)46-61-32-23-22-24-33-61)92(136)109-65(36-27-30-41-100)86(130)117-78(57(14)21-3)94(138)115-75(54(10)11)96(140)120-42-31-37-71(120)90(134)105-58(15)80(124)107-66(38-43-143-18)87(131)116-77(56(13)20-2)93(137)112-69-49-144-145-50-70(97(141)142)113-85(129)63(34-25-28-39-98)108-84(128)64(35-26-29-40-99)110-95(139)79(60(17)121)119-91(135)74(53(8)9)114-81(125)59(16)104-89(69)133/h22-24,32-33,51-60,62-71,74-79,121H,19-21,25-31,34-50,98-101H2,1-18H3,(H,102,122)(H,103,127)(H,104,133)(H,105,134)(H,106,123)(H,107,124)(H,108,128)(H,109,136)(H,110,139)(H,111,126)(H,112,137)(H,113,129)(H,114,125)(H,115,138)(H,116,131)(H,117,130)(H,118,132)(H,119,135)(H,141,142)/t55-,56-,57-,58-,59-,60+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-,76-,77-,78-,79-/m0/s1
InChI Key NSOITZIGPJTCMQ-KCXFZFQESA-N
Popularity 37 references in papers

Physical and Chemical Properties

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Molecular Formula C97H167N23O22S3
Molecular Weight 2103.70 g/mol
Exact Mass 2103.1851724 g/mol
Topological Polar Surface Area (TPSA) 782.00 Ų
XlogP 1.40

Synonyms

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155761-99-2
DTXSID20165963
L-Phenylalanyl-L-leucylglycylglycyl-L-leucyl-L-isoleucyl-L-lysyl-L-isoleucyl-L-valyl-L-prolyl-L-alanyl-L-methionyl-L-isoleucyl-L-cysteinyl-L-alanyl-L-valyl-L-threonyl-L-lysyl-L-lystyl-L-cysteine cyclic(14-20)-disulfide
L-Cysteine, L-phenylalanyl-L-leucylglycylglycyl-L-leucyl-L-isoleucyl-L-lysyl-- L-isoleucyl-L-valyl-L-prolyl-L-alanyl-L-methionyl-L-isoleucyl-L-c- ysteinyl-L-alanyl-L-valyl-L-threonyl-L-lysyl-L-lystyl-, cyclic(14-20)-disulfide
L-Cysteine, L-phenylalanyl-L-leucylglycylglycyl-L-leucyl-L-isoleucyl-L-lysyl-L-isoleucyl-L-valyl-L-prolyl-L-alanyl-L-methionyl-L-isoleucyl-L-cysteinyl-L-alanyl-L-valyl-L-threonyl-L-lysyl-L-lystyl-, cyclic(14-20)-disulfide

2D Structure

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2D Structure of Ranalexin

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.99% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.92% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 99.64% 98.33%
CHEMBL236 P41143 Delta opioid receptor 99.43% 99.35%
CHEMBL230 P35354 Cyclooxygenase-2 99.24% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.84% 95.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 98.79% 88.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.74% 97.64%
CHEMBL2514 O95665 Neurotensin receptor 2 98.53% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.42% 97.23%
CHEMBL221 P23219 Cyclooxygenase-1 98.02% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.87% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 97.59% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.40% 97.14%
CHEMBL3837 P07711 Cathepsin L 96.93% 96.61%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 96.90% 98.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.62% 97.09%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.58% 96.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.15% 97.21%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 94.97% 96.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.59% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.38% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.17% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.56% 90.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.37% 100.00%
CHEMBL4801 P29466 Caspase-1 93.25% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.38% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.37% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.34% 94.66%
CHEMBL220 P22303 Acetylcholinesterase 92.16% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.96% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 91.84% 91.19%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 91.79% 99.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.47% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 91.38% 90.20%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.79% 89.33%
CHEMBL4072 P07858 Cathepsin B 89.97% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.26% 99.17%
CHEMBL4123 P30989 Neurotensin receptor 1 89.26% 96.67%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 89.12% 98.94%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.81% 96.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.61% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.47% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.45% 95.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 88.10% 95.52%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.09% 82.38%
CHEMBL4581 P52732 Kinesin-like protein 1 87.63% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.11% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.34% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.31% 99.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.85% 97.25%
CHEMBL2535 P11166 Glucose transporter 83.75% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.74% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.61% 95.71%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.55% 97.50%
CHEMBL3384 Q16512 Protein kinase N1 83.44% 80.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.34% 91.71%
CHEMBL226 P30542 Adenosine A1 receptor 83.18% 95.93%
CHEMBL3202 P48147 Prolyl endopeptidase 83.06% 90.65%
CHEMBL3176 O43603 Galanin receptor 2 82.90% 98.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.83% 82.69%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.71% 96.33%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 82.42% 82.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.06% 96.37%
CHEMBL1293287 P14735 Insulin-degrading enzyme 81.89% 88.10%
CHEMBL255 P29275 Adenosine A2b receptor 81.04% 98.59%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.08% 96.03%
CHEMBL259 P32245 Melanocortin receptor 4 80.06% 95.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 16130484
LOTUS LTS0061841
wikiData Q83035220