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Ligand

NameCHEMBL2304101
Molecular formulaC83H111N19O18S
IUPAC name(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular weight1694.98
Hydrogen bond acceptor20
Hydrogen bond donor17
XlogP2.9
SynonymsN/A
Inchi KeyCKYYAFYCTIUNPN-IGKVFVFCSA-N
Inchi IDInChI=1S/C83H111N19O18S/c1-49(2)41-63(74(109)97-62(80(115)116)35-40-121-3)93-70(105)46-92-71(106)64(42-52-44-90-56-25-12-10-23-54(52)56)98-75(110)65(43-53-45-91-57-26-13-11-24-55(53)57)99-73(108)58(31-33-68(84)103)94-72(107)59(32-34-69(85)104)95-76(111)66-29-17-38-101(66)78(113)60(27-14-15-36-89-82(117)119-47-50-19-6-4-7-20-50)96-77(112)67-30-18-39-102(67)79(114)61(28-16-37-88-81(86)87)100-83(118)120-48-51-21-8-5-9-22-51/h4-13,19-26,44-45,49,58-67,90-91H,14-18,27-43,46-48H2,1-3H3,(H2,84,103)(H2,85,104)(H,89,117)(H,92,106)(H,93,105)(H,94,107)(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H,99,108)(H,100,118)(H,115,116)(H4,86,87,88)/t58-,59-,60-,61-,62+,63-,64-,65+,66-,67-/m0/s1
PubChem CID44271136
ChEMBLCHEMBL2304101
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
44533Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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