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Ligand

NameCHEMBL268328
Molecular formulaC45H52F3N9O5
IUPAC name(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[3-(pyrrolidin-1-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]carbamoylamino]propanoyl]amino]pentanamide
Molecular weight855.964
Hydrogen bond acceptor10
Hydrogen bond donor6
XlogP5.5
SynonymsBDBM50098210
5-Guanidino-2-(3-(4-methoxy-phenyl)-2-{3-[3-pyrrolidin-1-ylmethyl-1-(4-trifluoromethoxy-benzyl)-1H-indol-6-yl]-ureido}-propionylamino)-pentanoic acid benzylamide
Inchi KeyBVBSIKVGKADAAB-YDAXCOIMSA-N
Inchi IDInChI=1S/C45H52F3N9O5/c1-61-35-16-11-30(12-17-35)24-39(42(59)54-38(10-7-21-51-43(49)50)41(58)52-26-31-8-3-2-4-9-31)55-44(60)53-34-15-20-37-33(28-56-22-5-6-23-56)29-57(40(37)25-34)27-32-13-18-36(19-14-32)62-45(46,47)48/h2-4,8-9,11-20,25,29,38-39H,5-7,10,21-24,26-28H2,1H3,(H,52,58)(H,54,59)(H4,49,50,51)(H2,53,55,60)/t38-,39-/m0/s1
PubChem CID10724264
ChEMBLCHEMBL268328
IUPHARN/A
BindingDB50098210
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
33574Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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