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Ligand

NameCHEMBL117751
Molecular formulaC44H65N11O7
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight860.074
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP-0.6
Synonyms(S)-2-[(S)-2-[(S)-2-({(S)-1-[(S)-6-Amino-2-((S)-2-methylamino-3-phenyl-propionylamino)-hexanoyl]-pyrrolidine-2-carbonyl}-amino)-4-methyl-pentanoylamino]-3-(1H-indol-3-yl)-propionylamino]-5-guanidino-pentanoic acid
BDBM50066480
Inchi KeyADMNULUULXZIQM-DUGSHLAESA-N
Inchi IDInChI=1S/C44H65N11O7/c1-27(2)23-35(39(57)53-36(25-29-26-50-31-16-8-7-15-30(29)31)40(58)52-33(43(61)62)18-11-21-49-44(46)47)54-41(59)37-19-12-22-55(37)42(60)32(17-9-10-20-45)51-38(56)34(48-3)24-28-13-5-4-6-14-28/h4-8,13-16,26-27,32-37,48,50H,9-12,17-25,45H2,1-3H3,(H,51,56)(H,52,58)(H,53,57)(H,54,59)(H,61,62)(H4,46,47,49)/t32-,33-,34-,35-,36-,37-/m0/s1
PubChem CID10557548
ChEMBLCHEMBL117751
IUPHARN/A
BindingDB50066480
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
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GLASS IDNameUniProtGeneSpeciesLength
2417C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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