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Name | d[Orn4,Orn8]VP |
---|---|
Molecular formula | C45H64N12O11S2 |
IUPAC name | (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-aminopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide |
Molecular weight | 1013.2 |
Hydrogen bond acceptor | 15 |
Hydrogen bond donor | 12 |
XlogP | -2.8 |
Synonyms | BDBM50205310 D0YJ6C CHEMBL219272 |
Inchi Key | NLYHQDXERCUYHP-POFDKVPJSA-N |
Inchi ID | InChI=1S/C45H64N12O11S2/c46-17-4-9-29(39(62)50-24-37(49)60)53-44(67)35-11-6-19-57(35)45(68)34-25-70-69-20-16-38(61)51-31(22-27-12-14-28(58)15-13-27)41(64)54-32(21-26-7-2-1-3-8-26)42(65)52-30(10-5-18-47)40(63)55-33(23-36(48)59)43(66)56-34/h1-3,7-8,12-15,29-35,58H,4-6,9-11,16-25,46-47H2,(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,65)(H,53,67)(H,54,64)(H,55,63)(H,56,66)/t29-,30-,31-,32-,33-,34-,35-/m0/s1 |
PubChem CID | 16109447 |
ChEMBL | CHEMBL219272 |
IUPHAR | N/A |
BindingDB | 50205310 |
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 |
---|---|---|---|---|---|
226637 | Oxytocin receptor | P30559 | OXTR | Homo sapiens (Human) | 389 |
226638 | Oxytocin receptor | P70536 | Oxtr | Rattus norvegicus (Rat) | 388 |
226635 | Vasopressin V1a receptor | P30560 | Avpr1a | Rattus norvegicus (Rat) | 424 |
226639 | Vasopressin V1b receptor | P48974 | Avpr1b | Rattus norvegicus (Rat) | 425 |
226636 | Vasopressin V2 receptor | Q00788 | Avpr2 | Rattus norvegicus (Rat) | 371 |
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