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Name | CHEMBL1819556 |
---|---|
Molecular formula | C37H61N13O11S2 |
IUPAC name | (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide |
Molecular weight | 928.095 |
Hydrogen bond acceptor | 15 |
Hydrogen bond donor | 12 |
XlogP | -5.8 |
Synonyms | BDBM50350887 |
Inchi Key | CTMKIFQNZSFCLV-YKRQYRESSA-N |
Inchi ID | InChI=1S/C37H61N13O11S2/c1-3-18(2)28-34(59)45-20(7-8-25(40)51)31(56)46-22(14-26(41)52)32(57)47-23(17-63-62-16-19(39)29(54)49-37(10-5-11-37)36(61)48-28)35(60)50-13-4-6-24(50)33(58)44-21(9-12-38)30(55)43-15-27(42)53/h18-24,28H,3-17,38-39H2,1-2H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,61)(H,49,54)/t18-,19-,20-,21-,22-,23-,24-,28-/m0/s1 |
PubChem CID | 53363015 |
ChEMBL | CHEMBL1819556 |
IUPHAR | N/A |
BindingDB | 50350887 |
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 |
---|---|---|---|---|---|
50243 | Oxytocin receptor | P30559 | OXTR | Homo sapiens (Human) | 389 |
50244 | Vasopressin V1a receptor | P37288 | AVPR1A | Homo sapiens (Human) | 418 |
50245 | Vasopressin V1b receptor | P47901 | AVPR1B | Homo sapiens (Human) | 424 |
50242 | Vasopressin V2 receptor | P30518 | AVPR2 | Homo sapiens (Human) | 371 |
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