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Ligand

NameCHEMBL2028846
Molecular formulaC40H53N9O7
IUPAC name2-[3-[(1R,11S,14S,22S,25S)-25-(hydroxymethyl)-2,12,15,20,23,26-hexaoxo-22-phenyl-3,13,16,21,24,27-hexazapentacyclo[25.8.0.03,11.04,9.029,34]pentatriaconta-29,31,33-trien-14-yl]propyl]guanidine
Molecular weight771.92
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP0.9
SynonymsBDBM50407809
Inchi KeyJGTMGDJDZINSCB-WHIHYVNVSA-N
Inchi IDInChI=1S/C40H53N9O7/c41-40(42)44-19-8-15-28-35(52)43-18-9-17-33(51)47-34(24-10-2-1-3-11-24)37(54)46-29(23-50)38(55)48-22-27-14-5-4-12-25(27)20-32(48)39(56)49-30-16-7-6-13-26(30)21-31(49)36(53)45-28/h1-5,10-12,14,26,28-32,34,50H,6-9,13,15-23H2,(H,43,52)(H,45,53)(H,46,54)(H,47,51)(H4,41,42,44)/t26?,28-,29-,30?,31-,32+,34-/m0/s1
PubChem CID70694085
ChEMBLCHEMBL2028846
IUPHARN/A
BindingDB50407809
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
150625B2 bradykinin receptorQ28642BDKRB2Oryctolagus cuniculus (Rabbit)367

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