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Ligand

NameCHEMBL3971676
Molecular formulaC75H105N19O18S
IUPAC name2-[4-[2-[[2-[4-[4-[[(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]carbamoyl]phenyl]-3-methylanilino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1592.84
Hydrogen bond acceptor24
Hydrogen bond donor17
XlogP-6.0
SynonymsN/A
Inchi KeyQWQLTABBWDIBTN-YBDACEPQSA-N
Inchi IDInChI=1S/C75H105N19O18S/c1-43(2)30-57(73(110)86-55(68(77)105)20-29-113-7)88-74(111)59(33-51-35-78-42-82-51)85-62(97)37-81-75(112)67(44(3)4)90-69(106)46(6)83-72(109)58(32-49-34-79-54-11-9-8-10-53(49)54)89-71(108)56(18-19-60(76)95)87-70(107)48-14-12-47(13-15-48)52-17-16-50(31-45(52)5)84-61(96)36-80-63(98)38-91-21-23-92(39-64(99)100)25-27-94(41-66(103)104)28-26-93(24-22-91)40-65(101)102/h8-17,31,34-35,42-44,46,55-59,67,79H,18-30,32-33,36-41H2,1-7H3,(H2,76,95)(H2,77,105)(H,78,82)(H,80,98)(H,81,112)(H,83,109)(H,84,96)(H,85,97)(H,86,110)(H,87,107)(H,88,111)(H,89,108)(H,90,106)(H,99,100)(H,101,102)(H,103,104)/t46-,55-,56-,57-,58-,59-,67-/m0/s1
PubChem CID134153902
ChEMBLCHEMBL3971676
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
551489Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
551488Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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