omega-Conotoxin
| Internal ID | bc73d80c-10a3-4e6b-a9bc-b68171e03ed4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)O)C(=O)NC3CSSCC(NC3=O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC4CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC4=O)CCCNC(=N)N)CO)CCCCN)C(=O)N)CCCCN |
| SMILES (Isomeric) | C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3CSSC[C@H](NC3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]4CSSC[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC4=O)CCCNC(=N)N)CO)CCCCN)C(=O)N)CCCCN |
| InChI | InChI=1S/C102H172N36O32S7/c1-50(2)34-63(128-87(157)60(20-14-31-113-101(109)110)125-95(165)68(43-141)132-97(167)71-46-174-172-44-55(107)82(152)124-57(17-7-11-28-104)84(154)116-38-75(145)120-56(16-6-10-27-103)83(153)115-37-74(144)119-51(3)81(151)123-59(89(159)134-71)19-9-13-30-106)91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-176-177-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70-47-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(126-96(70)166)21-15-32-114-102(111)112/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1 |
| InChI Key | KNJNGVKTAFTUFL-OCMUWRIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C102H172N36O32S7 |
| Molecular Weight | 2639.20 g/mol |
| Exact Mass | 2638.1016905 g/mol |
| Topological Polar Surface Area (TPSA) | 1310.00 Ų |
| XlogP | -15.10 |
| CHEMBL439485 |
| BDBM50156213 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 100.00% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.97% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.92% | 99.35% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.56% | 83.82% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.50% | 96.67% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 99.48% | 85.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.33% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.16% | 90.20% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.97% | 98.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.34% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.13% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.08% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.97% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 97.96% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.83% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.54% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.46% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.45% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.38% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 97.36% | 90.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.11% | 95.38% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 97.03% | 96.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.75% | 88.42% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 96.56% | 95.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 96.50% | 95.20% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.78% | 90.24% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 95.57% | 92.32% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.54% | 98.35% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 95.39% | 88.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.00% | 98.33% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 94.99% | 89.33% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 94.68% | 94.55% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.65% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.41% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.30% | 93.56% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 93.71% | 96.33% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.43% | 98.89% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 93.39% | 94.36% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.96% | 96.67% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 92.62% | 82.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.57% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.54% | 97.64% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 92.30% | 96.21% |
| CHEMBL3468 | P55210 | Caspase-7 | 92.28% | 95.68% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.80% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.31% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.97% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.91% | 90.93% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.12% | 96.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.89% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.55% | 94.00% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 89.40% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.30% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.26% | 100.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 89.24% | 92.80% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 89.09% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.73% | 96.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.36% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.14% | 98.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.07% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.79% | 91.19% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 87.34% | 99.77% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 86.49% | 88.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.21% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.10% | 97.29% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.79% | 82.38% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.69% | 83.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.65% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.57% | 93.18% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 85.13% | 99.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.57% | 94.01% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.34% | 94.64% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.61% | 96.69% |
| CHEMBL1628481 | P35414 | Apelin receptor | 82.44% | 97.89% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.96% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.61% | 83.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.73% | 96.21% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.47% | 96.85% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91933123 |
| LOTUS | LTS0086119 |
| wikiData | Q105143438 |