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Name | CHEMBL382469 |
---|---|
Molecular formula | C37H45Br2N9O5 |
IUPAC name | N-[(2S)-1-[[(2R)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide |
Molecular weight | 855.633 |
Hydrogen bond acceptor | 8 |
Hydrogen bond donor | 5 |
XlogP | 3.2 |
Synonyms | SCHEMBL3961638 4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid [(S)-1-[(R)-5-amino-1-(4-pyridin-4-yl-piperazine-1-carbonyl)-pentylcarbamoyl]-2-(3,5-dibromo-4-hydroxy-phenyl)-ethyl]-amide BDBM50173475 |
Inchi Key | YYSNPBLETNIGCW-JSOSNVBQSA-N |
Inchi ID | InChI=1S/C37H45Br2N9O5/c38-27-21-24(22-28(39)33(27)49)23-31(44-36(52)47-15-10-26(11-16-47)48-32-7-2-1-5-29(32)43-37(48)53)34(50)42-30(6-3-4-12-40)35(51)46-19-17-45(18-20-46)25-8-13-41-14-9-25/h1-2,5,7-9,13-14,21-22,26,30-31,49H,3-4,6,10-12,15-20,23,40H2,(H,42,50)(H,43,53)(H,44,52)/t30-,31+/m1/s1 |
PubChem CID | 44403860 |
ChEMBL | CHEMBL382469 |
IUPHAR | N/A |
BindingDB | 50173475 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
422538 | Calcitonin gene-related peptide type 1 receptor | Q63118 | Calcrl | Rattus norvegicus (Rat) | 464 |
422539 | Calcitonin gene-related peptide type 1 receptor | Q16602 | CALCRL | Homo sapiens (Human) | 461 |
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