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Ligand

NameCHEMBL426363
Molecular formulaC56H63F6N9O10
IUPAC name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
Molecular weight1136.16
Hydrogen bond acceptor17
Hydrogen bond donor9
XlogP6.1
SynonymsBifunctional Peptide Ligand, 3 (TY006)
H-Tyr-D-Ala-Gly-Phe-Gly-Pro-Leu-Trp-O-3,5-Bzl(CF3)2
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]acetyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
BDBM21019
Inchi KeyBGGTUZUVWQJOOJ-CKWXOEDFSA-N
Inchi IDInChI=1S/C56H63F6N9O10/c1-31(2)20-43(52(78)70-45(25-36-27-64-42-13-8-7-12-40(36)42)54(80)81-30-35-21-37(55(57,58)59)26-38(22-35)56(60,61)62)69-53(79)46-14-9-19-71(46)48(74)29-66-51(77)44(24-33-10-5-4-6-11-33)68-47(73)28-65-49(75)32(3)67-50(76)41(63)23-34-15-17-39(72)18-16-34/h4-8,10-13,15-18,21-22,26-27,31-32,41,43-46,64,72H,9,14,19-20,23-25,28-30,63H2,1-3H3,(H,65,75)(H,66,77)(H,67,76)(H,68,73)(H,69,79)(H,70,78)/t32-,41+,43+,44+,45+,46+/m1/s1
PubChem CID16737294
ChEMBLCHEMBL426363
IUPHARN/A
BindingDB21019
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
22982Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
22986Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
22985Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
22987Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
22983Substance-P receptorP25103TACR1Homo sapiens (Human)407
22984Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407
22988Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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