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Ligand

NameCHEMBL2304129
Molecular formulaC81H113N17O18S
IUPAC namemethyl (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-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Molecular weight1644.96
Hydrogen bond acceptor20
Hydrogen bond donor13
XlogP3.2
SynonymsN/A
Inchi KeyBPDYNWCBFWOORV-HZNGFKRSSA-N
Inchi IDInChI=1S/C81H113N17O18S/c1-51(2)45-61(71(104)92-60(39-44-117-5)78(111)114-4)88-68(101)48-96(3)75(108)63(47-53-25-12-7-13-26-53)94-72(105)62(46-52-23-10-6-11-24-52)93-70(103)56(35-37-66(82)99)89-69(102)57(36-38-67(83)100)90-73(106)64-33-21-42-97(64)76(109)58(31-18-19-40-87-80(112)115-49-54-27-14-8-15-28-54)91-74(107)65-34-22-43-98(65)77(110)59(32-20-41-86-79(84)85)95-81(113)116-50-55-29-16-9-17-30-55/h6-17,23-30,51,56-65H,18-22,31-50H2,1-5H3,(H2,82,99)(H2,83,100)(H,87,112)(H,88,101)(H,89,102)(H,90,106)(H,91,107)(H,92,104)(H,93,103)(H,94,105)(H,95,113)(H4,84,85,86)/t56-,57-,58-,59-,60+,61-,62+,63-,64-,65-/m0/s1
PubChem CID44271546
ChEMBLCHEMBL2304129
IUPHARN/A
BindingDB50016354
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
29461Metabotropic glutamate receptor 3P31422Grm3Rattus norvegicus (Rat)879
29460Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407
29462Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
29463Substance-P receptorP25103TACR1Homo sapiens (Human)407

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