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| Name | BDBM50382992 |
|---|---|
| Molecular formula | C166H262N50O46S4 |
| IUPAC name | (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,37S,40S,43R,48R,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84R)-43-amino-25,40-bis(4-aminobutyl)-48-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-60,78-dibenzyl-16,63,75-tris[(2S)-butan-2-yl]-19,57-bis(2-carboxyethyl)-84-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-54,66-bis[3-(diaminomethylideneamino)propyl]-81-[(1R)-1-hydroxyethyl]-10,13,22,28-tetrakis(hydroxymethyl)-37-(1H-indol-3-ylmethyl)-31,69-dimethyl-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,49,52,55,58,61,64,67,70,73,76,79,82-pentacosaoxo-72-propan-2-yl-1,2,45,46-tetrathia-5,8,11,14,17,20,23,26,29,32,35,38,41,50,53,56,59,62,65,68,71,74,77,80,83-pentacosazacyclopentaoctacontane-4-carboxylic acid |
| Molecular weight | 3822.47 |
| Hydrogen bond acceptor | 58 |
| Hydrogen bond donor | 56 |
| XlogP | -16.0 |
| Synonyms | N/A |
| Inchi Key | MRAHLSODDWUQHW-VCHJCTKQSA-N |
| Inchi ID | InChI=1S/C166H262N50O46S4/c1-16-85(10)129-157(255)198-104(49-35-59-181-165(175)176)140(238)190-89(14)134(232)212-128(84(8)9)156(254)215-131(87(12)18-3)158(256)203-111(64-92-39-23-20-24-40-92)150(248)216-132(90(15)222)160(258)210-120(139(237)186-69-122(223)185-70-124(225)192-114(73-217)151(249)195-105(50-36-60-182-166(177)178)143(241)204-113(161(259)260)66-94-68-184-100-45-28-26-42-96(94)100)80-265-266-81-121(162(261)262)211-148(246)109(62-83(6)7)200-154(252)117(76-220)207-155(253)118(77-221)208-159(257)130(86(11)17-2)213-146(244)107(52-54-127(229)230)197-153(251)116(75-219)206-144(242)103(47-30-32-56-168)194-152(250)115(74-218)205-133(231)88(13)189-123(224)71-187-137(235)112(65-93-67-183-99-44-27-25-41-95(93)99)202-142(240)102(46-29-31-55-167)193-136(234)98(170)78-263-264-79-119(209-147(245)108(61-82(4)5)199-135(233)97(169)43-33-57-179-163(171)172)138(236)188-72-125(226)191-101(48-34-58-180-164(173)174)141(239)196-106(51-53-126(227)228)145(243)201-110(149(247)214-129)63-91-37-21-19-22-38-91/h19-28,37-42,44-45,67-68,82-90,97-98,101-121,128-132,183-184,217-222H,16-18,29-36,43,46-66,69-81,167-170H2,1-15H3,(H,185,223)(H,186,237)(H,187,235)(H,188,236)(H,189,224)(H,190,238)(H,191,226)(H,192,225)(H,193,234)(H,194,250)(H,195,249)(H,196,239)(H,197,251)(H,198,255)(H,199,233)(H,200,252)(H,201,243)(H,202,240)(H,203,256)(H,204,241)(H,205,231)(H,206,242)(H,207,253)(H,208,257)(H,209,245)(H,210,258)(H,211,246)(H,212,232)(H,213,244)(H,214,247)(H,215,254)(H,216,248)(H,227,228)(H,229,230)(H,259,260)(H,261,262)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t85-,86-,87-,88-,89-,90+,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,128-,129-,130-,131-,132-/m0/s1 |
| PubChem CID | 91929849 |
| ChEMBL | CHEMBL2030701 |
| IUPHAR | N/A |
| BindingDB | 50382992 |
| DrugBank | N/A |
Structure |  |
| Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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| GLASS ID | Name | UniProt | Gene | Species | Length |
|---|---|---|---|---|---|
| 212149 | Relaxin receptor 1 | Q9HBX9 | RXFP1 | Homo sapiens (Human) | 757 |
| 212148 | Relaxin-3 receptor 1 | Q9NSD7 | RXFP3 | Homo sapiens (Human) | 469 |
| 212147 | Relaxin-3 receptor 2 | Q8TDU9 | RXFP4 | Homo sapiens (Human) | 374 |
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