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Ligand

NameCHEMBL3735298
Molecular formulaC57H66F7N9O8
IUPAC name(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-(4-fluorophenyl)propanoyl]-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 weight1138.2
Hydrogen bond acceptor16
Hydrogen bond donor8
XlogP7.2
SynonymsN/A
Inchi KeyCOKDWHNHZYOASY-QZXOAJPMSA-N
Inchi IDInChI=1S/C57H66F7N9O8/c1-30(2)18-45(53(79)70-46(24-36-28-66-44-11-8-7-10-41(36)44)52(78)67-27-35-21-37(56(59,60)61)25-38(22-35)57(62,63)64)71-54(80)47-12-9-17-73(47)55(81)48(23-34-13-15-39(58)16-14-34)72(6)49(75)29-68-50(76)33(5)69-51(77)43(65)26-42-31(3)19-40(74)20-32(42)4/h7-8,10-11,13-16,19-22,25,28,30,33,43,45-48,66,74H,9,12,17-18,23-24,26-27,29,65H2,1-6H3,(H,67,78)(H,68,76)(H,69,77)(H,70,79)(H,71,80)/t33-,43+,45+,46+,47+,48+/m1/s1
PubChem CID127036075
ChEMBLCHEMBL3735298
IUPHARN/A
BindingDBN/A
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
522894Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
522899Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
522893Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
522898Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400
522895Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407
522896Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
522897Substance-P receptorP25103TACR1Homo sapiens (Human)407

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