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Ligand

NameCHEMBL341884
Molecular formulaC39H64N12O8
IUPAC name(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(dimethylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight829.017
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP1.1
SynonymsN/A
Inchi KeyAECQACBEPQWYDW-REXXWHOUSA-N
Inchi IDInChI=1S/C39H64N12O8/c1-7-24(4)32(36(56)46-30(38(58)59)21-23(2)3)47-34(54)29(22-25-14-16-26(52)17-15-25)45-35(55)31-13-10-20-51(31)37(57)28(11-8-18-43-39(40)41)44-33(53)27(48-49-42)12-9-19-50(5)6/h14-17,23-24,27-32,52H,7-13,18-22H2,1-6H3,(H,44,53)(H,45,55)(H,46,56)(H,47,54)(H,58,59)(H4,40,41,43)/t24-,27-,28+,29+,30+,31+,32+/m0/s1
PubChem CID44363980
ChEMBLCHEMBL341884
IUPHARN/A
BindingDBN/A
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
3347Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418

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