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Name | CHEMBL409054 |
---|---|
Molecular formula | C48H72N12O9S2 |
IUPAC name | (10S,13R,16S,19R,22S)-13-(2-aminoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide |
Molecular weight | 1025.3 |
Hydrogen bond acceptor | 13 |
Hydrogen bond donor | 11 |
XlogP | 1.0 |
Synonyms | BDBM50020665 13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaaza-spiro[5.19]pentacosane-10-carboxylic acid [1-(carbamoylmethyl-carbamoyl)-4-guanidino-butyl]-amide |
Inchi Key | WIHVTVOKKNAFRR-XPQKNLRZSA-N |
Inchi ID | InChI=1S/C48H72N12O9S2/c1-4-69-32-17-15-31(16-18-32)25-35-43(65)58-36(24-30-12-7-5-8-13-30)44(66)60-40(29(2)3)46(68)57-34(19-22-49)42(64)59-37(28-70-71-48(26-39(62)55-35)20-9-6-10-21-48)45(67)56-33(14-11-23-53-47(51)52)41(63)54-27-38(50)61/h5,7-8,12-13,15-18,29,33-37,40H,4,6,9-11,14,19-28,49H2,1-3H3,(H2,50,61)(H,54,63)(H,55,62)(H,56,67)(H,57,68)(H,58,65)(H,59,64)(H,60,66)(H4,51,52,53)/t33-,34+,35-,36+,37+,40-/m0/s1 |
PubChem CID | 44386593 |
ChEMBL | CHEMBL409054 |
IUPHAR | N/A |
BindingDB | 50020665 |
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 |
---|---|---|---|---|---|
374093 | Vasopressin V2 receptor | P32307 | AVPR2 | Sus scrofa (Pig) | 370 |
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