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Ligand

NameCHEMBL425289
Molecular formulaC50H68N8O7
IUPAC name(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-9,15-bis(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 weight893.143
Hydrogen bond acceptor7
Hydrogen bond donor7
XlogP7.2
SynonymsAc-Phe-[Orn-Pro-cha-Trp-Cha]
BDBM50192038
Inchi KeyALXAWMVDJOHMKB-IVBFPXIYSA-N
Inchi IDInChI=1S/C50H68N8O7/c1-32(59)53-41(28-34-17-7-3-8-18-34)46(61)54-39-23-13-25-51-45(60)40(27-33-15-5-2-6-16-33)55-48(63)43(30-36-31-52-38-22-12-11-21-37(36)38)56-47(62)42(29-35-19-9-4-10-20-35)57-49(64)44-24-14-26-58(44)50(39)65/h3,7-8,11-12,17-18,21-22,31,33,35,39-44,52H,2,4-6,9-10,13-16,19-20,23-30H2,1H3,(H,51,60)(H,53,59)(H,54,61)(H,55,63)(H,56,62)(H,57,64)/t39-,40-,41-,42+,43-,44-/m0/s1
PubChem CID44416525
ChEMBLCHEMBL425289
IUPHARN/A
BindingDB50192038
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
8632C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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