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Ligand

NameCHEMBL2419542
Molecular formulaC49H53F6N7O8
IUPAC name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
Molecular weight981.994
Hydrogen bond acceptor15
Hydrogen bond donor8
XlogP6.9
SynonymsBDBM50439329
Inchi KeyCJYLEVUNMXXSAG-ZTNHBREUSA-N
Inchi IDInChI=1S/C49H53F6N7O8/c1-27(2)17-39(45(67)62-41(22-32-24-57-38-12-8-7-11-36(32)38)47(69)70-26-31-18-33(48(50,51)52)23-34(19-31)49(53,54)55)61-46(68)40(21-29-9-5-4-6-10-29)60-42(64)25-58-43(65)28(3)59-44(66)37(56)20-30-13-15-35(63)16-14-30/h4-16,18-19,23-24,27-28,37,39-41,57,63H,17,20-22,25-26,56H2,1-3H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39+,40+,41+/m1/s1
PubChem CID44177994
ChEMBLCHEMBL2419542
IUPHARN/A
BindingDB50439329
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
43816Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
43819Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
43817Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
43821Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
43818Substance-P receptorP25103TACR1Homo sapiens (Human)407
43820Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
43822Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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