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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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Ligand

NameCHEMBL2323575
Molecular formulaC48H59N9O10
IUPAC name(3R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2R)-4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]butanamide
Molecular weight922.053
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP1.6
SynonymsBDBM50428088
Inchi KeyAZMWAHGYNUNWBB-KPPTUHEKSA-N
Inchi IDInChI=1S/C48H59N9O10/c1-29(53-46(65)37(49)23-33-13-17-35(58)18-14-33)21-41(60)52-28-44(63)56-39(25-32-11-7-4-8-12-32)48(67)57-40(26-34-15-19-36(59)20-16-34)47(66)54-30(2)22-42(61)51-27-43(62)55-38(45(50)64)24-31-9-5-3-6-10-31/h3-20,29-30,37-40,58-59H,21-28,49H2,1-2H3,(H2,50,64)(H,51,61)(H,52,60)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,67)/t29-,30-,37+,38+,39+,40+/m1/s1
PubChem CID71718053
ChEMBLCHEMBL2323575
IUPHARN/A
BindingDB50428088
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
18329Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
18332Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
18330Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
18331Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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