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Ligand

NameCHEMBL412600
Molecular formulaC61H96N20O13
IUPAC name(2S)-1-[(2R,5S,8R,11R,19R)-19-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-8-[(2R)-butan-2-yl]-2,5-bis[3-(diaminomethylideneamino)propyl]-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1317.57
Hydrogen bond acceptor17
Hydrogen bond donor18
XlogP-3.5
SynonymsBDBM50051170
Inchi KeyAAMCVRWFZKNHTH-AKSNCSMTSA-N
Inchi IDInChI=1S/C61H96N20O13/c1-3-35(2)50-58(93)79-45(59(94)81-29-13-20-46(81)57(92)75-40(51(64)86)16-7-9-25-62)32-47(83)69-26-10-8-17-41(53(88)76-42(18-11-27-70-60(65)66)54(89)77-43(55(90)80-50)19-12-28-71-61(67)68)78-56(91)44(31-36-14-5-4-6-15-36)74-49(85)34-72-48(84)33-73-52(87)39(63)30-37-21-23-38(82)24-22-37/h4-6,14-15,21-24,35,39-46,50,82H,3,7-13,16-20,25-34,62-63H2,1-2H3,(H2,64,86)(H,69,83)(H,72,84)(H,73,87)(H,74,85)(H,75,92)(H,76,88)(H,77,89)(H,78,91)(H,79,93)(H,80,90)(H4,65,66,70)(H4,67,68,71)/t35-,39-,40-,41-,42-,43+,44-,45-,46+,50-/m1/s1
PubChem CID44269681
ChEMBLCHEMBL412600
IUPHARN/A
BindingDB50051170
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
322Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
320Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
321Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
323Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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