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Ligand

NameCHEMBL1214027
Molecular formulaC72H90F6N12O11S2
IUPAC name(2S)-1-[(3S,6S,12R,17R,20S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-3-butyl-13,13,16,16-tetramethyl-2,5,8,11,19-pentaoxo-14,15-dithia-1,4,7,10,18-pentazabicyclo[18.3.0]tricosane-17-carbonyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1477.69
Hydrogen bond acceptor20
Hydrogen bond donor11
XlogP8.5
SynonymsBDBM50323866
Inchi KeyDKZNWZVQLFXZER-JHOFKJSISA-N
Inchi IDInChI=1S/C72H90F6N12O11S2/c1-8-9-20-51-67(100)89-28-15-23-56(89)65(98)88-59(70(6,7)103-102-69(4,5)58(87-60(93)49(79)33-42-24-26-47(91)27-25-42)66(99)82-39-57(92)83-53(63(96)84-51)34-41-17-11-10-12-18-41)68(101)90-29-16-22-55(90)64(97)86-52(30-40(2)3)62(95)85-54(35-44-38-80-50-21-14-13-19-48(44)50)61(94)81-37-43-31-45(71(73,74)75)36-46(32-43)72(76,77)78/h10-14,17-19,21,24-27,31-32,36,38,40,49,51-56,58-59,80,91H,8-9,15-16,20,22-23,28-30,33-35,37,39,79H2,1-7H3,(H,81,94)(H,82,99)(H,83,92)(H,84,96)(H,85,95)(H,86,97)(H,87,93)(H,88,98)/t49-,51-,52-,53-,54-,55-,56-,58+,59+/m0/s1
PubChem CID49863734
ChEMBLCHEMBL1214027
IUPHARN/A
BindingDB50323866
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
62745Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
62746Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
62747Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
62749Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
62748Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
62744Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407
62750Substance-P receptorP25103TACR1Homo sapiens (Human)407

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