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Ligand

NameCHEMBL415303
Molecular formulaC42H63N11O8
IUPAC name(2S,5S)-5-[[2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-6-methyl-4-oxooctanoic acid
Molecular weight850.035
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-2.0
Synonyms(R,S)5-[1-{1-[2-[1-amino-4-amino(imino)methylaminobutylcarboxamido]-5-amino(imino)methylaminopentanoyl]tetrahydro-1H-2-pyrrolylcarboxamido}-2-(4-hydroxyphenyl)ethylcarboxamido]-2-benzyl-6-methyl-4-oxooctanoic acid
BDBM50033668
Inchi KeySRGUZQTYSHBOSF-BGKAYVRXSA-N
Inchi IDInChI=1S/C42H63N11O8/c1-3-25(2)35(34(55)24-28(40(60)61)22-26-10-5-4-6-11-26)52-37(57)32(23-27-15-17-29(54)18-16-27)51-38(58)33-14-9-21-53(33)39(59)31(13-8-20-49-42(46)47)50-36(56)30(43)12-7-19-48-41(44)45/h4-6,10-11,15-18,25,28,30-33,35,54H,3,7-9,12-14,19-24,43H2,1-2H3,(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t25?,28-,30?,31?,32?,33?,35-/m0/s1
PubChem CID44264791
ChEMBLN/A
IUPHARN/A
BindingDB50033668
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
321296Neurotensin receptor type 1P20789Ntsr1Rattus norvegicus (Rat)424

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