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Ligand

NameCHEMBL3905562
Molecular formulaC69H109N21O21S2
IUPAC name(2S)-2-[[2-[[(2S)-2-[[2-[2-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]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 weight1632.88
Hydrogen bond acceptor25
Hydrogen bond donor21
XlogP-5.4
SynonymsN/A
Inchi KeyGOWNPWZWFFTABH-CFQNFXDJSA-N
Inchi IDInChI=1S/C69H109N21O21S2/c1-37(2)22-47(66(106)85-45(60(71)100)16-21-112-9)86-67(107)49(24-42-26-72-35-78-42)82-56(97)29-77-69(109)59(38(3)4)89-61(101)39(5)80-65(105)48(23-41-25-74-44-13-11-10-12-43(41)44)87-64(104)46(14-15-53(70)94)81-55(96)28-76-62(102)50(31-91)84-58(99)33-111-20-19-110-18-17-73-54(95)27-75-63(103)52(34-113-36-79-40(6)93)88-68(108)51(32-92)83-57(98)30-90(7)8/h10-13,25-26,35,37-39,45-52,59,74,91-92H,14-24,27-34,36H2,1-9H3,(H2,70,94)(H2,71,100)(H,72,78)(H,73,95)(H,75,103)(H,76,102)(H,77,109)(H,79,93)(H,80,105)(H,81,96)(H,82,97)(H,83,98)(H,84,99)(H,85,106)(H,86,107)(H,87,104)(H,88,108)(H,89,101)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,59-/m0/s1
PubChem CID134135547
ChEMBLCHEMBL3905562
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
549119Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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