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Ligand

NameCHEMBL267059
Molecular formulaC42H46Cl2F2N10O3
IUPAC name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)pentanamide
Molecular weight847.794
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP4.7
SynonymsBDBM50098214
2-[2-{3-[1-(2,6-Dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-5-guanidino-pentanoic acid (pyridin-4-ylmethyl)-amide
Inchi KeyBSXVZSCKFMFANJ-BCRBLDSWSA-N
Inchi IDInChI=1S/C42H46Cl2F2N10O3/c43-32-5-3-6-33(44)31(32)25-56-24-28(23-55-17-1-2-18-55)30-10-9-29(21-38(30)56)52-42(59)54-37(20-27-8-11-34(45)35(46)19-27)40(58)53-36(7-4-14-50-41(47)48)39(57)51-22-26-12-15-49-16-13-26/h3,5-6,8-13,15-16,19,21,24,36-37H,1-2,4,7,14,17-18,20,22-23,25H2,(H,51,57)(H,53,58)(H4,47,48,50)(H2,52,54,59)/t36-,37-/m0/s1
PubChem CID44264856
ChEMBLCHEMBL267059
IUPHARN/A
BindingDB50098214
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
32083Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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