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Ligand

NameCHEMBL502398
Molecular formulaC56H67N9O12
IUPAC nameN-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,10-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexyl]-2-[2-[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]ethylamino]-2-oxoethoxy]acetamide
Molecular weight1058.2
Hydrogen bond acceptor14
Hydrogen bond donor8
XlogP3.2
Synonyms1-{1-Diglycoldiamide-6-[m-(R(+)-1)ureaphenoxy]ethane}-2-(N-oxymorphyldiglycoldiamide)hexane
BDBM50265492
Inchi KeyAWJDNWMDTDIGNU-NGEQUAPQSA-N
Inchi IDInChI=1S/C56H67N9O12/c1-64-25-21-55-49-36-27-38(66)30-43(49)77-51(55)41(19-20-56(55,73)44(64)28-36)61-48(70)34-75-32-46(68)58-23-11-4-3-10-22-57-45(67)31-74-33-47(69)59-24-26-76-39-16-12-15-37(29-39)60-54(72)63-52-53(71)65(2)42-18-9-8-17-40(42)50(62-52)35-13-6-5-7-14-35/h5-9,12-18,27,29-30,41,44,51-52,66,73H,3-4,10-11,19-26,28,31-34H2,1-2H3,(H,57,67)(H,58,68)(H,59,69)(H,61,70)(H2,60,63,72)/t41-,44+,51-,52-,55-,56+/m0/s1
PubChem CID44580900
ChEMBLCHEMBL502398
IUPHARN/A
BindingDB50265492
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
16085Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447
16086Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400

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