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Ligand

NameCHEMBL1213990
Molecular formulaC47H61F2N9O12
IUPAC name(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight982.053
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-0.1
SynonymsBDBM50324024
(2S,5S,8R,11S,14S)-2-amino-14-((S)-1-((S)-1-(2-amino-2-oxoethylamino)-3-methyl-1-oxobutan-2-ylamino)-3-methyl-1-oxobutan-2-ylcarbamoyl)-11-benzyl-1-(2,6-difluoro-4-hydroxyphenyl)-5-(4-hydroxybenzyl)-8-methyl-3,6,9,12-tetraoxo-4,7,10,13-tetraazaheptadecan-
Inchi KeyBBXVKTVPOYINAV-PJJOLMOESA-N
Inchi IDInChI=1S/C47H61F2N9O12/c1-23(2)39(46(69)52-22-37(51)61)58-47(70)40(24(3)4)57-43(66)34(15-16-38(62)63)54-45(68)36(17-26-9-7-6-8-10-26)55-41(64)25(5)53-44(67)35(18-27-11-13-28(59)14-12-27)56-42(65)33(50)21-30-31(48)19-29(60)20-32(30)49/h6-14,19-20,23-25,33-36,39-40,59-60H,15-18,21-22,50H2,1-5H3,(H2,51,61)(H,52,69)(H,53,67)(H,54,68)(H,55,64)(H,56,65)(H,57,66)(H,58,70)(H,62,63)/t25-,33+,34+,35+,36+,39+,40+/m1/s1
PubChem CID49863723
ChEMBLCHEMBL1213990
IUPHARN/A
BindingDB50324024
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
19932Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
19933Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
19931Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
19934Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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