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Ligand

NameCHEMBL2304102
Molecular formulaC64H99N17O14S
IUPAC namemethyl (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1362.66
Hydrogen bond acceptor18
Hydrogen bond donor14
XlogP-1.3
SynonymsN/A
Inchi KeyCWWARWOPSKGELM-XPKMYCGBSA-N
Inchi IDInChI=1S/C64H99N17O14S/c1-38(2)34-46(57(88)77-45(28-33-96-4)63(94)95-3)73-53(84)37-72-54(85)47(35-39-16-7-5-8-17-39)78-58(89)48(36-40-18-9-6-10-19-40)79-56(87)42(24-26-51(67)82)74-55(86)43(25-27-52(68)83)75-59(90)50-23-15-32-81(50)62(93)44(21-11-12-29-65)76-60(91)49-22-14-31-80(49)61(92)41(66)20-13-30-71-64(69)70/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,82)(H2,68,83)(H,72,85)(H,73,84)(H,74,86)(H,75,90)(H,76,91)(H,77,88)(H,78,89)(H,79,87)(H4,69,70,71)/t41-,42-,43-,44-,45+,46-,47-,48+,49-,50-/m0/s1
PubChem CID44271137
ChEMBLCHEMBL2304102
IUPHARN/A
BindingDBN/A
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
52490Substance-P receptorP25103TACR1Homo sapiens (Human)407
52491Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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