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Name | CHEMBL421190 |
---|---|
Molecular formula | C49H65N7O8 |
IUPAC name | (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
Molecular weight | 880.1 |
Hydrogen bond acceptor | 8 |
Hydrogen bond donor | 8 |
XlogP | 5.8 |
Synonyms | BDBM50032198 (S)-2-[(2S,3S)-2-((2S,3S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionylamino}-3-methyl-pentanoylamino)-3-methyl-pentanoylamino]-3-(1H-indol-3-yl)-propionic acid |
Inchi Key | BQFWUVDRXODPBL-CJPBSESTSA-N |
Inchi ID | InChI=1S/C49H65N7O8/c1-8-30(5)42(47(61)54-41(49(63)64)27-35-28-50-37-23-17-16-22-36(35)37)56-48(62)43(31(6)9-2)55-46(60)40(26-34-20-14-11-15-21-34)53-44(58)38(24-29(3)4)52-45(59)39(51-32(7)57)25-33-18-12-10-13-19-33/h10-23,28-31,38-43,50H,8-9,24-27H2,1-7H3,(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,55,60)(H,56,62)(H,63,64)/t30-,31-,38-,39-,40-,41-,42-,43-/m0/s1 |
PubChem CID | 44327629 |
ChEMBL | CHEMBL421190 |
IUPHAR | N/A |
BindingDB | 50032198 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
30259 | Endothelin receptor type B | P24530 | EDNRB | Homo sapiens (Human) | 442 |
30258 | Endothelin-1 receptor | P25101 | EDNRA | Homo sapiens (Human) | 427 |
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