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Ligand

NameCHEMBL2371213
Molecular formulaC51H70N12O10S2
IUPAC name(4S,7S,10R,13R,16R,19S)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[(4-aminophenyl)methyl]-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1075.31
Hydrogen bond acceptor15
Hydrogen bond donor14
XlogP0.5
SynonymsBDBM50452603
Inchi KeyAVPMSVQFXPDZBE-VJPJEMQJSA-N
Inchi IDInChI=1S/C51H70N12O10S2/c1-27(64)40(43(55)66)61-50(73)42-51(3,4)75-74-26-39(60-44(67)34(54)22-29-12-6-5-7-13-29)48(71)58-37(23-30-17-19-32(53)20-18-30)46(69)59-38(24-31-25-56-35-15-9-8-14-33(31)35)47(70)57-36(16-10-11-21-52)45(68)62-41(28(2)65)49(72)63-42/h5-9,12-15,17-20,25,27-28,34,36-42,56,64-65H,10-11,16,21-24,26,52-54H2,1-4H3,(H2,55,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,73)(H,62,68)(H,63,72)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1
PubChem CID73351641
ChEMBLCHEMBL2371213
IUPHARN/A
BindingDB50452603
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
15522Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
15523Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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