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Ligand

NameCHEMBL2372106
Molecular formulaC43H66N6O8
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(adamantane-1-carbonylamino)-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight795.035
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP2.8
SynonymsBDBM50281811
SCHEMBL9540762
(S)-2-{(2S,3S)-2-[(S)-2-[((S)-1-{(S)-2-[(Adamantane-1-carbonyl)-amino]-6-amino-hexanoyl}-pyrrolidine-2-carbonyl)-amino]-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
Inchi KeyUIMKLZHPVRXKRP-UBFYEMQFSA-N
Inchi IDInChI=1S/C43H66N6O8/c1-5-26(4)36(39(53)46-34(41(55)56)17-25(2)3)48-37(51)33(21-27-11-13-31(50)14-12-27)45-38(52)35-10-8-16-49(35)40(54)32(9-6-7-15-44)47-42(57)43-22-28-18-29(23-43)20-30(19-28)24-43/h11-14,25-26,28-30,32-36,50H,5-10,15-24,44H2,1-4H3,(H,45,52)(H,46,53)(H,47,57)(H,48,51)(H,55,56)/t26-,28?,29?,30?,32-,33-,34-,35-,36-,43?/m0/s1
PubChem CID10463024
ChEMBLCHEMBL2372106
IUPHARN/A
BindingDB50281811
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
337582Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
337584Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
337585Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
337583Neurotensin receptor type 1P20789Ntsr1Rattus norvegicus (Rat)424

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