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Ligand

Namebeta-NFA conjugate 3
Molecular formulaC35H47N5O12S
IUPAC name5-[[3-[1-[[(4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
Molecular weight761.844
Hydrogen bond acceptor15
Hydrogen bond donor8
XlogP-7.1
Synonyms2-amino-4-(1-carboxymethylcarbamoyl-2-{1-[4-cyclopropylmethyl-10,17-dihydroxy-(13R,17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylcarbamoyl]-2-methyloxycarbonylethylsulfanyl}ethylcarbamoyl)butanoic acid
CID44347299
BDBM50042662
Inchi KeyCMXFDERRQSFBJM-HIHBSZIXSA-N
Inchi IDInChI=1S/C35H47N5O12S/c1-51-27(45)13-23(53-16-21(31(46)37-14-26(43)44)38-25(42)7-5-19(36)33(48)49)32(47)39-20-8-9-35(50)24-12-18-4-6-22(41)29-28(18)34(35,30(20)52-29)10-11-40(24)15-17-2-3-17/h4,6,17,19-21,23-24,30,41,50H,2-3,5,7-16,36H2,1H3,(H,37,46)(H,38,42)(H,39,47)(H,43,44)(H,48,49)/t19?,20-,21?,23?,24?,30+,34+,35-/m1/s1
PubChem CID44347299
ChEMBLN/A
IUPHARN/A
BindingDB50042662
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
45804Mu-type opioid receptorP42866Oprm1Mus musculus (Mouse)398
45805Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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