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Ligand

NameCHEMBL2028845
Molecular formulaC39H53N9O6S
IUPAC name2-[3-[(1R,11S,14S,22S,25S)-25-methyl-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 weight775.97
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP1.4
SynonymsBDBM50407795
Inchi KeyIHAQOMVNCFIJEK-PTCQOWCPSA-N
Inchi IDInChI=1S/C39H53N9O6S/c1-23-37(53)47-22-26-11-3-2-9-24(26)19-32(47)38(54)48-30-14-5-4-10-25(30)20-31(48)36(52)46-28(13-6-17-43-39(40)41)34(50)42-16-7-15-33(49)45-29(35(51)44-23)21-27-12-8-18-55-27/h2-3,8-9,11-12,18,23,25,28-32H,4-7,10,13-17,19-22H2,1H3,(H,42,50)(H,44,51)(H,45,49)(H,46,52)(H4,40,41,43)/t23-,25?,28-,29-,30?,31-,32+/m0/s1
PubChem CID70681477
ChEMBLCHEMBL2028845
IUPHARN/A
BindingDB50407795
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
133028B2 bradykinin receptorQ28642BDKRB2Oryctolagus cuniculus (Rabbit)367

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