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Ligand

NameCHEMBL557188
Molecular formulaC60H72F6N10O9
IUPAC name(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-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 weight1191.29
Hydrogen bond acceptor16
Hydrogen bond donor10
XlogP7.4
SynonymsBDBM50295069
(S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-15-(4-hydroxyphenyl)-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-(3,5-bis(trifluoromethyl)benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)pyrro
Inchi KeyADVXLVRKUFJJTA-CYLPJFJESA-N
Inchi IDInChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
PubChem CID44177145
ChEMBLCHEMBL557188
IUPHARN/A
BindingDB50295069
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
3172Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
3174Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
3169Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
3173Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
3170Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
3171Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407
3175Substance-P receptorP25103TACR1Homo sapiens (Human)407

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