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Name | BDBM50085799 |
---|---|
Molecular formula | C69H87ClN18O14 |
IUPAC name | (1R,6R,9R,15S,18R,21R,24R,33R,36S,39R)-33-acetamido-15-(3-carbamimidamidopropyl)-36-[(4-chlorophenyl)methyl]-39-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,28,31,34,37,40,42-dodecaoxo-4,7,13,16,19,22,27,30,35,38,41,43-dodecazatricyclo[22.17.2.09,13]tritetracontane-6-carboxamide |
Molecular weight | 1428.02 |
Hydrogen bond acceptor | 15 |
Hydrogen bond donor | 17 |
XlogP | 0.5 |
Synonyms | N/A |
Inchi Key | BFBAZLKDQFUBRH-HZHMLCAASA-N |
Inchi ID | InChI=1S/C69H87ClN18O14/c1-36(2)26-48-61(95)81-47(14-8-23-75-69(72)73)68(102)88-25-9-15-55(88)67(101)87-54(59(71)93)34-77-56(90)32-53-66(100)80-46(60(94)83-50(63(97)82-48)29-39-16-19-40-10-4-5-11-41(40)27-39)22-24-74-58(92)35-78-57(91)31-52(79-37(3)89)65(99)84-49(28-38-17-20-43(70)21-18-38)62(96)85-51(64(98)86-53)30-42-33-76-45-13-7-6-12-44(42)45/h4-7,10-13,16-21,27,33,36,46-55,76H,8-9,14-15,22-26,28-32,34-35H2,1-3H3,(H2,71,93)(H,74,92)(H,77,90)(H,78,91)(H,79,89)(H,80,100)(H,81,95)(H,82,97)(H,83,94)(H,84,99)(H,85,96)(H,86,98)(H,87,101)(H4,72,73,75)/t46-,47+,48-,49+,50-,51-,52-,53-,54-,55-/m1/s1 |
PubChem CID | 91931287 |
ChEMBL | CHEMBL439083 |
IUPHAR | N/A |
BindingDB | 50085799 |
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 |
---|---|---|---|---|---|
22133 | Gonadotropin-releasing hormone receptor | P30969 | Gnrhr | Rattus norvegicus (Rat) | 327 |
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