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Ligand

NameCHEMBL405647
Molecular formulaC46H63N9O7
IUPAC name(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-9-(3-aminopropyl)-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
Molecular weight854.066
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP3.9
SynonymsAc-Phe-[Orn-Pro-cha-Trp-Orn]
BDBM50192070
Inchi KeyCIIGSGJRNUYBBN-HPSWDUTRSA-N
Inchi IDInChI=1S/C46H63N9O7/c1-29(56)50-37(25-30-13-4-2-5-14-30)42(58)52-36-20-11-23-48-41(57)35(19-10-22-47)51-44(60)39(27-32-28-49-34-18-9-8-17-33(32)34)53-43(59)38(26-31-15-6-3-7-16-31)54-45(61)40-21-12-24-55(40)46(36)62/h2,4-5,8-9,13-14,17-18,28,31,35-40,49H,3,6-7,10-12,15-16,19-27,47H2,1H3,(H,48,57)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H,54,61)/t35-,36-,37-,38+,39-,40-/m0/s1
PubChem CID44417130
ChEMBLCHEMBL405647
IUPHARN/A
BindingDB50192070
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
42710C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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