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Ligand

NameCHEMBL405672
Molecular formulaC53H71N11O10S2
IUPAC name(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1086.34
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP2.5
SynonymsBDBM50020200
D-Ticc(-Cys-Tyr-D-Typ-Lys-Thr-Pen-)Val-NH2
Inchi KeyAEKGFWYAAMLPJX-NHDTUFRESA-N
Inchi IDInChI=1S/C53H71N11O10S2/c1-28(2)42(45(55)67)62-52(74)44-53(4,5)76-75-27-41(61-47(69)38-23-31-12-6-7-13-32(31)25-57-38)50(72)59-39(22-30-17-19-34(66)20-18-30)48(70)60-40(24-33-26-56-36-15-9-8-14-35(33)36)49(71)58-37(16-10-11-21-54)46(68)63-43(29(3)65)51(73)64-44/h6-9,12-15,17-20,26,28-29,37-44,56-57,65-66H,10-11,16,21-25,27,54H2,1-5H3,(H2,55,67)(H,58,71)(H,59,72)(H,60,70)(H,61,69)(H,62,74)(H,63,68)(H,64,73)/t29-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1
PubChem CID44309205
ChEMBLCHEMBL405672
IUPHARN/A
BindingDB50020200
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
3552Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
3553Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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