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Ligand

NameCHEMBL7610
Molecular formulaC44H51Cl2N9O4
IUPAC name(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(4-methoxyphenyl)propanoyl]amino]pentanamide
Molecular weight840.851
Hydrogen bond acceptor6
Hydrogen bond donor6
XlogP5.5
Synonyms1-(1-(2,6-dichlorobenzyl)-3-(pyrrolidin-1-ylmethyl)-1H-indol-6-yl)-3-((S)-1-((S)-1-(benzylamino)-5-guanidino-1-oxopentan-2-ylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl)urea
BDBM50098211
RWJ-54003
2-[2-{3-[1-(2,6-Dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(4-methoxy-phenyl)-propionylamino]-5-guanidino-pentanoic acid benzylamide
(S)-2-[(S)-2-{3-[1-(2,6-Dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(4-methoxy-phenyl)-propionylamino]-5-guanidino-pentanoic acid benzylamide
Inchi KeyBCXNFSKGOXTNLM-YDAXCOIMSA-N
Inchi IDInChI=1S/C44H51Cl2N9O4/c1-59-33-17-14-29(15-18-33)23-39(42(57)52-38(13-8-20-49-43(47)48)41(56)50-25-30-9-3-2-4-10-30)53-44(58)51-32-16-19-34-31(26-54-21-5-6-22-54)27-55(40(34)24-32)28-35-36(45)11-7-12-37(35)46/h2-4,7,9-12,14-19,24,27,38-39H,5-6,8,13,20-23,25-26,28H2,1H3,(H,50,56)(H,52,57)(H4,47,48,49)(H2,51,53,58)/t38-,39-/m0/s1
PubChem CID10819322
ChEMBLCHEMBL7610
IUPHARN/A
BindingDB50098211
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
20629Proteinase-activated receptor 1P26824F2rRattus norvegicus (Rat)432
20630Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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