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Name | CHEMBL317099 |
---|---|
Molecular formula | C47H59N7O10 |
IUPAC name | (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid |
Molecular weight | 882.028 |
Hydrogen bond acceptor | 10 |
Hydrogen bond donor | 9 |
XlogP | 4.5 |
Synonyms | BDBM50032166 (S)-3-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-3-phenyl-propionylamino]-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid |
Inchi Key | GNRBLKLDFZWDTC-RPEMCHKGSA-N |
Inchi ID | InChI=1S/C47H59N7O10/c1-6-27(3)40(45(61)52-38(47(63)64)24-32-26-48-34-21-15-14-20-33(32)34)54-46(62)41(28(4)7-2)53-44(60)37(25-39(56)57)51-43(59)36(23-31-18-12-9-13-19-31)50-42(58)35(49-29(5)55)22-30-16-10-8-11-17-30/h8-21,26-28,35-38,40-41,48H,6-7,22-25H2,1-5H3,(H,49,55)(H,50,58)(H,51,59)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t27-,28-,35-,36-,37-,38-,40-,41-/m0/s1 |
PubChem CID | 44327853 |
ChEMBL | CHEMBL317099 |
IUPHAR | N/A |
BindingDB | 50032166 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
100820 | Endothelin receptor type B | P21451 | Ednrb | Rattus norvegicus (Rat) | 442 |
100819 | Endothelin-1 receptor | P25101 | EDNRA | Homo sapiens (Human) | 427 |
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