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Ligand

NameCHEMBL2028835
Molecular formulaC38H53N9O5S
IUPAC name2-[3-[(1R,11S,14S,18S,20S)-18-(4-aminobutyl)-2,12,15,17,21-pentaoxo-20-(thiophen-2-ylmethyl)-3,13,16,19,22-pentazapentacyclo[20.8.0.03,11.04,9.024,29]triaconta-24,26,28-trien-14-yl]propyl]guanidine
Molecular weight747.96
Hydrogen bond acceptor9
Hydrogen bond donor6
XlogP1.6
SynonymsBDBM50407802
Inchi KeyMBPVODNFTHTIGK-KYLHHWQISA-N
Inchi IDInChI=1S/C38H53N9O5S/c39-16-6-5-13-27-33(48)45-34(49)28(14-7-17-42-38(40)41)44-35(50)31-20-24-10-3-4-15-30(24)47(31)37(52)32-19-23-9-1-2-11-25(23)22-46(32)36(51)29(43-27)21-26-12-8-18-53-26/h1-2,8-9,11-12,18,24,27-32,43H,3-7,10,13-17,19-22,39H2,(H,44,50)(H4,40,41,42)(H,45,48,49)/t24?,27-,28-,29-,30?,31-,32+/m0/s1
PubChem CID70685699
ChEMBLCHEMBL2028835
IUPHARN/A
BindingDB50407802
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
201553B2 bradykinin receptorQ28642BDKRB2Oryctolagus cuniculus (Rabbit)367

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