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Ligand

NameCHEMBL268600
Molecular formulaC42H71N11O6
IUPAC nameethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
Molecular weight826.101
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP2.2
Synonyms(S)-2-{(S)-2-[(S)-2-({(R)-1-[(S)-6-Amino-2-((S)-2-amino-5-guanidino-pentylamino)-hexanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(1H-indol-3-yl)-propionylamino]-3,3-dimethyl-butyrylamino}-4-methyl-pentanoic acid ethyl ester
BDBM50286862
Inchi KeyVIQMOELTQCVDEP-PYRHRAGMSA-N
Inchi IDInChI=1S/C42H71N11O6/c1-7-59-40(58)33(22-26(2)3)51-38(56)35(42(4,5)6)52-36(54)32(23-27-24-48-30-16-9-8-15-29(27)30)50-37(55)34-18-13-21-53(34)39(57)31(17-10-11-19-43)49-25-28(44)14-12-20-47-41(45)46/h8-9,15-16,24,26,28,31-35,48-49H,7,10-14,17-23,25,43-44H2,1-6H3,(H,50,55)(H,51,56)(H,52,54)(H4,45,46,47)/t28-,31-,32-,33-,34+,35+/m0/s1
PubChem CID44264131
ChEMBLCHEMBL268600
IUPHARN/A
BindingDB50286862
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
356103Neurotensin receptor type 1O88319Ntsr1Mus musculus (Mouse)424

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