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Name | CHEMBL412392 |
---|---|
Molecular formula | C50H74N12O10S2 |
IUPAC name | (2S)-N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4S,7R,10S,13R,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-ethoxyphenyl)methyl]-20,20-diethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide |
Molecular weight | 1067.34 |
Hydrogen bond acceptor | 13 |
Hydrogen bond donor | 10 |
XlogP | 1.1 |
Synonyms | BDBM50020674 1-[13-Benzyl-7-carbamoylmethyl-16-(4-ethoxy-benzyl)-20,20-diethyl-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carbonyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-4-guanidino-butyl)-amide |
Inchi Key | HAUODKFSJGOVIN-FYPSOLLUSA-N |
Inchi ID | InChI=1S/C50H74N12O10S2/c1-6-50(7-2)27-40(64)56-34(25-31-18-20-32(21-19-31)72-8-3)43(66)58-35(24-30-14-10-9-11-15-30)45(68)61-41(29(4)5)47(70)59-36(26-39(51)63)44(67)60-37(28-73-74-50)48(71)62-23-13-17-38(62)46(69)57-33(42(52)65)16-12-22-55-49(53)54/h9-11,14-15,18-21,29,33-38,41H,6-8,12-13,16-17,22-28H2,1-5H3,(H2,51,63)(H2,52,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,53,54,55)/t33-,34-,35-,36-,37-,38+,41+/m1/s1 |
PubChem CID | 44317762 |
ChEMBL | CHEMBL412392 |
IUPHAR | N/A |
BindingDB | 50020674 |
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 |
---|---|---|---|---|---|
110174 | Vasopressin V2 receptor | P32307 | AVPR2 | Sus scrofa (Pig) | 370 |
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