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Ligand

NameBDBM50085059
Molecular formulaC47H63N13O11S3
IUPAC name(4S,7R,10S,13S,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-(2H-1,4-thiazine-5-carbonylamino)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1082.28
Hydrogen bond acceptor16
Hydrogen bond donor14
XlogP-1.0
SynonymsN/A
Inchi KeyAVXONNNWRZHIKA-HVLWERHHSA-N
Inchi IDInChI=1S/C47H63N13O11S3/c1-23(61)35(38(48)64)58-45(71)37-47(3,4)74-73-22-34(57-42(68)33-21-72-17-16-51-33)43(69)55-31(18-25-11-13-27(63)14-12-25)40(66)56-32(19-26-20-53-29-9-6-5-8-28(26)29)41(67)54-30(10-7-15-52-46(49)50)39(65)59-36(24(2)62)44(70)60-37/h5-6,8-9,11-14,16,20-21,23-24,30-32,34-37,53,61-63H,7,10,15,17-19,22H2,1-4H3,(H2,48,64)(H,54,67)(H,55,69)(H,56,66)(H,57,68)(H,58,71)(H,59,65)(H,60,70)(H4,49,50,52)/t23-,24-,30+,31+,32+,34+,35+,36-,37+/m1/s1
PubChem CID91931233
ChEMBLN/A
IUPHARN/A
BindingDB50085059
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
15748Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
15747Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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