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Ligand

NameCHEMBL275946
Molecular formulaC43H50FN9O3
IUPAC name(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-phenylpropanoyl]amino]pentanamide
Molecular weight759.931
Hydrogen bond acceptor6
Hydrogen bond donor6
XlogP4.4
SynonymsBDBM50098213
2-(2-{3-[1-(4-Fluoro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-phenyl-propionylamino)-5-guanidino-pentanoic acid benzylamide
Inchi KeyBIGFAABVAZSDBH-UWXQCODUSA-N
Inchi IDInChI=1S/C43H50FN9O3/c44-34-17-15-32(16-18-34)27-53-29-33(28-52-22-7-8-23-52)36-20-19-35(25-39(36)53)49-43(56)51-38(24-30-10-3-1-4-11-30)41(55)50-37(14-9-21-47-42(45)46)40(54)48-26-31-12-5-2-6-13-31/h1-6,10-13,15-20,25,29,37-38H,7-9,14,21-24,26-28H2,(H,48,54)(H,50,55)(H4,45,46,47)(H2,49,51,56)/t37-,38-/m0/s1
PubChem CID10509332
ChEMBLCHEMBL275946
IUPHARN/A
BindingDB50098213
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
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GLASS IDNameUniProtGeneSpeciesLength
24412Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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