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Ligand

NameCHEMBL2369473
Molecular formulaC53H70N12O12S2
IUPAC name(4R,7S,10S,13S,16R,19R)-19-[[(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-10-(3-aminopropyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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 weight1131.33
Hydrogen bond acceptor16
Hydrogen bond donor14
XlogP-0.4
SynonymsBDBM50020207
Gly-D-Ticc(-Cys-Tyr-D-Trp-Orn-Thr-Pen-)Thr-NH2
Inchi KeyATYZDDGFJJQCCO-WGQWSGESSA-N
Inchi IDInChI=1S/C53H70N12O12S2/c1-27(66)42(45(56)70)62-52(77)44-53(3,4)79-78-26-39(61-50(75)40-22-30-10-5-6-11-31(30)25-65(40)41(69)23-55)49(74)59-37(20-29-15-17-33(68)18-16-29)47(72)60-38(21-32-24-57-35-13-8-7-12-34(32)35)48(73)58-36(14-9-19-54)46(71)63-43(28(2)67)51(76)64-44/h5-8,10-13,15-18,24,27-28,36-40,42-44,57,66-68H,9,14,19-23,25-26,54-55H2,1-4H3,(H2,56,70)(H,58,73)(H,59,74)(H,60,72)(H,61,75)(H,62,77)(H,63,71)(H,64,76)/t27-,28-,36+,37-,38+,39+,40-,42+,43+,44-/m1/s1
PubChem CID73348405
ChEMBLCHEMBL2369473
IUPHARN/A
BindingDB50020207
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
14429Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
14428Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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