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Ligand

NameCHEMBL3982672
Molecular formulaC81H117N19O18S
IUPAC name2-[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1677.0
Hydrogen bond acceptor24
Hydrogen bond donor17
XlogP-3.1
SynonymsN/A
Inchi KeyPTOWMYSEGATBAG-NNRBTSICSA-N
Inchi IDInChI=1S/C81H117N19O18S/c1-48(2)35-61(77(114)91-59(73(83)110)25-34-119-6)93-80(117)65(39-55-41-84-47-87-55)89-67(102)42-86-81(118)72(49(3)4)96-74(111)50(5)88-76(113)64(38-54-40-85-58-22-13-12-21-57(54)58)94-75(112)60(23-24-66(82)101)92-79(116)63(37-53-19-14-18-52-17-10-11-20-56(52)53)95-78(115)62(36-51-15-8-7-9-16-51)90-68(103)43-97-26-28-98(44-69(104)105)30-32-100(46-71(108)109)33-31-99(29-27-97)45-70(106)107/h10-14,17-22,40-41,47-51,59-65,72,85H,7-9,15-16,23-39,42-46H2,1-6H3,(H2,82,101)(H2,83,110)(H,84,87)(H,86,118)(H,88,113)(H,89,102)(H,90,103)(H,91,114)(H,92,116)(H,93,117)(H,94,112)(H,95,115)(H,96,111)(H,104,105)(H,106,107)(H,108,109)/t50-,59-,60-,61-,62-,63-,64-,65-,72-/m0/s1
PubChem CID134157640
ChEMBLCHEMBL3982672
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
551241Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
551240Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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