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Ligand

NameCHEMBL387670
Molecular formulaC61H73F6N9O10
IUPAC name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
Molecular weight1206.3
Hydrogen bond acceptor17
Hydrogen bond donor8
XlogP8.1
SynonymsBDBM21024
Bifunctional Peptide Ligand, 8 (TY019)
H-Tyr-D-Ala-Gly-Phe-N-Me-Nle-Pro-Leu-Trp-O-3,5-Bzl(CF3)2
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-N-methyl-3-phenylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol
Inchi KeyANWNICGWIMZWIK-UPKFDLETSA-N
Inchi IDInChI=1S/C61H73F6N9O10/c1-6-7-18-51(75(5)57(83)48(29-37-14-9-8-10-15-37)72-52(78)33-70-53(79)36(4)71-54(80)45(68)28-38-20-22-43(77)23-21-38)58(84)76-24-13-19-50(76)56(82)73-47(25-35(2)3)55(81)74-49(30-40-32-69-46-17-12-11-16-44(40)46)59(85)86-34-39-26-41(60(62,63)64)31-42(27-39)61(65,66)67/h8-12,14-17,20-23,26-27,31-32,35-36,45,47-51,69,77H,6-7,13,18-19,24-25,28-30,33-34,68H2,1-5H3,(H,70,79)(H,71,80)(H,72,78)(H,73,82)(H,74,81)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
PubChem CID24768358
ChEMBLCHEMBL387670
IUPHARN/A
BindingDB21024
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
9958Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
9960Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
9957Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
9962Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
9956Substance-P receptorP25103TACR1Homo sapiens (Human)407
9959Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
9961Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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