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Ligand

NameCHEMBL263366
Molecular formulaC71H113N19O16
IUPAC name(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,5R,10S,14S)-14-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[(2S)-butan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-3,6,12,15-tetraoxo-1,4,7,11-tetrazacyclopentadecane-10-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
Molecular weight1488.8
Hydrogen bond acceptor20
Hydrogen bond donor19
XlogP-2.8
SynonymsBDBM50057386
Inchi KeyATJBGHAJWAUIGB-HUCZMNRHSA-N
Inchi IDInChI=1S/C71H113N19O16/c1-7-42(6)59-68(103)77-31-27-49(69(104)90-32-16-22-55(90)67(102)84-47(19-11-13-28-72)61(96)86-51(33-40(2)3)63(98)85-50(70(105)106)20-12-14-29-73)81-56(92)37-54(66(101)83-48(62(97)89-59)21-15-30-78-71(75)76)88-64(99)52(34-41(4)5)87-65(100)53(36-43-17-9-8-10-18-43)82-58(94)39-79-57(93)38-80-60(95)46(74)35-44-23-25-45(91)26-24-44/h8-10,17-18,23-26,40-42,46-55,59,91H,7,11-16,19-22,27-39,72-74H2,1-6H3,(H,77,103)(H,79,93)(H,80,95)(H,81,92)(H,82,94)(H,83,101)(H,84,102)(H,85,98)(H,86,96)(H,87,100)(H,88,99)(H,89,97)(H,105,106)(H4,75,76,78)/t42-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59+/m0/s1
PubChem CID44273020
ChEMBLCHEMBL263366
IUPHARN/A
BindingDB50057386
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
13999Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
14000Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
14001Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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