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Ligand

NameCHEMBL2028849
Molecular formulaC39H53N9O7S
IUPAC name2-[3-[(1R,11S,14S,22S,25S)-25-(hydroxymethyl)-2,12,15,20,23,26-hexaoxo-22-(thiophen-2-ylmethyl)-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 weight791.969
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP0.9
SynonymsBDBM50407812
Inchi KeyBSXXRIAENCZQGA-KYLHHWQISA-N
Inchi IDInChI=1S/C39H53N9O7S/c40-39(41)43-16-5-12-27-34(51)42-15-6-14-33(50)44-28(20-26-11-7-17-56-26)35(52)46-29(22-49)37(54)47-21-25-10-2-1-8-23(25)18-32(47)38(55)48-30-13-4-3-9-24(30)19-31(48)36(53)45-27/h1-2,7-8,10-11,17,24,27-32,49H,3-6,9,12-16,18-22H2,(H,42,51)(H,44,50)(H,45,53)(H,46,52)(H4,40,41,43)/t24?,27-,28-,29-,30?,31-,32+/m0/s1
PubChem CID70696207
ChEMBLCHEMBL2028849
IUPHARN/A
BindingDB50407812
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
32085B2 bradykinin receptorQ28642BDKRB2Oryctolagus cuniculus (Rabbit)367

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