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Name | CHEMBL262373 |
---|---|
Molecular formula | C64H88ClN19O14 |
IUPAC name | (7S,15S,18S,23R,30R,33S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-33-(pyridin-3-ylmethyl)-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide |
Molecular weight | 1382.98 |
Hydrogen bond acceptor | 17 |
Hydrogen bond donor | 15 |
XlogP | -2.1 |
Synonyms | DiCyclo (4-10/5,5''-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Arg), D Pal, Leu, Dbu, Pro, Dpr]GnRH BDBM50085705 |
Inchi Key | BTGQACLHXVZVHP-QLQMZVRJSA-N |
Inchi ID | InChI=1S/C64H88ClN19O14/c1-5-40(74-35(4)85)55(90)79-45(27-36-14-16-39(65)17-15-36)58(93)81-47(29-38-11-7-22-70-32-38)60(95)82-48-30-52(87)73-33-49(53(66)88)83-62(97)50-13-9-25-84(50)63(98)43-20-24-71-54(89)41(12-8-23-72-64(67)68)75-51(86)19-18-42(76-61(48)96)56(91)80-46(28-37-10-6-21-69-31-37)59(94)78-44(26-34(2)3)57(92)77-43/h6-7,10-11,14-17,21-22,31-32,34,40-50H,5,8-9,12-13,18-20,23-30,33H2,1-4H3,(H2,66,88)(H,71,89)(H,73,87)(H,74,85)(H,75,86)(H,76,96)(H,77,92)(H,78,94)(H,79,90)(H,80,91)(H,81,93)(H,82,95)(H,83,97)(H4,67,68,72)/t40-,41+,42-,43?,44+,45-,46-,47-,48-,49?,50-/m0/s1 |
PubChem CID | 44378939 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 50085705 |
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 |
---|---|---|---|---|---|
32323 | Gonadotropin-releasing hormone receptor | P30969 | Gnrhr | Rattus norvegicus (Rat) | 327 |
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