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Ligand

NameCHEMBL2079568
Molecular formulaC80H112N16O17S2
IUPAC namemethyl (2R)-2-[[(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-1-[(2S)-2-[[(2R)-1-[(2S)-5-carbamimidamido-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylsulfanyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1633.99
Hydrogen bond acceptor20
Hydrogen bond donor14
XlogP4.7
SynonymsBDBM50405461
Inchi KeyAZDORURTTKCMBP-PXMZMECKSA-N
Inchi IDInChI=1S/C80H112N16O17S2/c1-51(2)46-65(74(105)91-60(38-44-114-4)77(108)111-3)115-45-41-85-68(99)61(47-52-22-9-5-10-23-52)92-71(102)62(48-53-24-11-6-12-25-53)93-70(101)56(34-36-66(81)97)88-69(100)57(35-37-67(82)98)89-72(103)63-32-20-42-95(63)75(106)58(30-17-18-39-87-79(109)112-49-54-26-13-7-14-27-54)90-73(104)64-33-21-43-96(64)76(107)59(31-19-40-86-78(83)84)94-80(110)113-50-55-28-15-8-16-29-55/h5-16,22-29,51,56-65H,17-21,30-50H2,1-4H3,(H2,81,97)(H2,82,98)(H,85,99)(H,87,109)(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,101)(H,94,110)(H4,83,84,86)/t56-,57-,58-,59-,60+,61+,62-,63+,64+,65+/m0/s1
PubChem CID91928484
ChEMBLCHEMBL2304029
IUPHARN/A
BindingDB50405461
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.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
18056Metabotropic glutamate receptor 3P31422Grm3Rattus norvegicus (Rat)879
18053Substance-P receptorP25103TACR1Homo sapiens (Human)407
18054Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
18055Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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