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Ligand

NameCHEMBL293241
Molecular formulaC45H63N11O6
IUPAC name(2S)-2-amino-N-[(3S,10S,13S,16R,19S)-16-(cyclohexylmethyl)-10-[2-(diaminomethylideneamino)ethyl]-13-(1H-indol-3-ylmethyl)-2,9,12,15,18-pentaoxo-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl]-3-phenylpropanamide
Molecular weight854.07
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP3.0
SynonymsBDBM50077499
(S)-2-Amino-N-[(5S,12S,15S,18R,20aS)-18-cyclohexylmethyl-12-(2-guanidino-ethyl)-15-(1H-indol-3-ylmethyl)-4,11,14,17,20-pentaoxo-icosahydro-3a,10,13,16,19-pentaaza-cyclopentacyclononadecen-5-yl]-3-phenyl-propionamide
Inchi KeyAGJLQWICTGRNHX-IAOCYLLQSA-N
Inchi IDInChI=1S/C45H63N11O6/c46-32(24-28-12-3-1-4-13-28)39(57)53-35-18-9-10-21-49-40(58)34(20-22-50-45(47)48)52-42(60)37(26-30-27-51-33-17-8-7-16-31(30)33)54-41(59)36(25-29-14-5-2-6-15-29)55-43(61)38-19-11-23-56(38)44(35)62/h1,3-4,7-8,12-13,16-17,27,29,32,34-38,51H,2,5-6,9-11,14-15,18-26,46H2,(H,49,58)(H,52,60)(H,53,57)(H,54,59)(H,55,61)(H4,47,48,50)/t32-,34-,35-,36+,37-,38-/m0/s1
PubChem CID44302230
ChEMBLCHEMBL293241
IUPHARN/A
BindingDB50077499
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4926C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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