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Ligand

NameCHEMBL265894
Molecular formulaC56H78N16O10S
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-formylamino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
Molecular weight1167.4
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP1.5
SynonymsN/A
Inchi KeyAIKLPWGJFUOHKA-UCYKYQRWSA-N
Inchi IDInChI=1S/C56H78N16O10S/c1-32(2)18-39(28-72(31-73)46(50(58)76)16-17-83-6)66-53(79)44(21-37-25-59-29-63-37)68-48(75)27-62-56(82)49(33(3)4)71-51(77)34(5)65-52(78)43(20-36-24-61-41-15-11-10-14-40(36)41)69-55(81)45(22-38-26-60-30-64-38)70-54(80)42(67-47(74)23-57)19-35-12-8-7-9-13-35/h7-15,24-26,29-34,39,42-46,49,61H,16-23,27-28,57H2,1-6H3,(H2,58,76)(H,59,63)(H,60,64)(H,62,82)(H,65,78)(H,66,79)(H,67,74)(H,68,75)(H,69,81)(H,70,80)(H,71,77)/t34-,39-,42+,43-,44-,45-,46-,49-/m0/s1
PubChem CID44361865
ChEMBLCHEMBL265894
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
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GLASS IDNameUniProtGeneSpeciesLength
6307Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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