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Ligand

NameCHEMBL3956432
Molecular formulaC72H116N22O19S2
IUPAC name(2S)-2-[[2-[2-[2-[[2-[4-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-N-[(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]pentanediamide
Molecular weight1657.97
Hydrogen bond acceptor25
Hydrogen bond donor19
XlogP-4.2
SynonymsN/A
Inchi KeyFPPRGOGZDYZGPK-KUUMYMAUSA-N
Inchi IDInChI=1S/C72H116N22O19S2/c1-42(2)28-52(69(108)87-50(64(74)103)16-27-114-9)88-70(109)54(30-47-32-75-40-81-47)85-59(99)34-80-72(111)63(43(3)4)91-65(104)44(5)83-68(107)53(29-46-31-78-49-13-11-10-12-48(46)49)89-67(106)51(14-15-57(73)97)84-62(102)38-113-26-25-112-24-18-77-60(100)36-94-22-20-93(21-23-94)19-17-76-58(98)33-79-66(105)56(39-115-41-82-45(6)96)90-71(110)55(37-95)86-61(101)35-92(7)8/h10-13,31-32,40,42-44,50-56,63,78,95H,14-30,33-39,41H2,1-9H3,(H2,73,97)(H2,74,103)(H,75,81)(H,76,98)(H,77,100)(H,79,105)(H,80,111)(H,82,96)(H,83,107)(H,84,102)(H,85,99)(H,86,101)(H,87,108)(H,88,109)(H,89,106)(H,90,110)(H,91,104)/t44-,50-,51-,52-,53-,54-,55-,56-,63-/m0/s1
PubChem CID134144567
ChEMBLCHEMBL3956432
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
548882Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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