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Name | BDBM50016762 |
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Molecular formula | C48H72N10O8S2 |
IUPAC name | (11S,14R,17S,20R,23R)-14-(2-amino-2-oxoethyl)-20-benzyl-N-[5-(1,2-diaminoethylideneamino)pentyl]-23-[(4-ethoxyphenyl)methyl]-13,16,19,22,25-pentaoxo-17-propan-2-yl-7,9-dithia-12,15,18,21,24-pentazaspiro[5.20]hexacosane-11-carboxamide |
Molecular weight | 981.286 |
Hydrogen bond acceptor | 12 |
Hydrogen bond donor | 9 |
XlogP | 2.8 |
Synonyms | 20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carboxylic acid [5-(1-amino-2-imino-ethylamino)-pentyl]-amide |
Inchi Key | INBWWHKGLOEOOU-LBEKMLKGSA-N |
Inchi ID | InChI=1S/C48H72N10O8S2/c1-4-66-34-18-16-33(17-19-34)25-35-44(62)55-36(24-32-14-8-5-9-15-32)46(64)58-42(31(2)3)47(65)56-37(26-40(51)59)45(63)57-38(43(61)53-23-13-7-12-22-52-39(50)28-49)29-67-30-68-48(27-41(60)54-35)20-10-6-11-21-48/h5,8-9,14-19,31,35-38,42H,4,6-7,10-13,20-30,49H2,1-3H3,(H2,50,52)(H2,51,59)(H,53,61)(H,54,60)(H,55,62)(H,56,65)(H,57,63)(H,58,64)/t35-,36-,37-,38-,42+/m1/s1 |
PubChem CID | 91928933 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 50016762 |
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 |
---|---|---|---|---|---|
137115 | Vasopressin V2 receptor | P32307 | AVPR2 | Sus scrofa (Pig) | 370 |
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