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Ligand

NameCHEMBL2112652
Molecular formulaC59H93N21O12S2
IUPAC name(3S,6S,9S,12S,15R,22R,25S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,24-hexaoxo-17,20-dithia-1,4,7,10,13,23-hexazabicyclo[23.3.0]octacosane-22-carboxamide
Molecular weight1352.65
Hydrogen bond acceptor18
Hydrogen bond donor18
XlogP-3.5
SynonymsBDBM50453445
Inchi KeyAVKXYIHXPWNSOJ-PHACCDQDSA-N
Inchi IDInChI=1S/C59H93N21O12S2/c1-3-33(2)47-55(91)76-40(15-9-23-70-59(66)67)56(92)80-24-10-16-44(80)54(90)77-42(48(61)84)31-93-25-26-94-32-43(53(89)75-38(13-7-21-68-57(62)63)50(86)74-39(51(87)79-47)14-8-22-69-58(64)65)78-52(88)41(28-34-11-5-4-6-12-34)73-46(83)30-71-45(82)29-72-49(85)37(60)27-35-17-19-36(81)20-18-35/h4-6,11-12,17-20,33,37-44,47,81H,3,7-10,13-16,21-32,60H2,1-2H3,(H2,61,84)(H,71,82)(H,72,85)(H,73,83)(H,74,86)(H,75,89)(H,76,91)(H,77,90)(H,78,88)(H,79,87)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1
PubChem CID71454476
ChEMBLCHEMBL2112652
IUPHARN/A
BindingDB50453445
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
15373Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
15374Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
15375Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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