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Ligand

NameCHEMBL294724
Molecular formulaC44H64N12O7
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methyloctan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
Molecular weight873.073
Hydrogen bond acceptor9
Hydrogen bond donor10
XlogP2.7
SynonymsBDBM50012318
2-{2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(1H-indol-3-yl)-propionylamino]-propionylamino}-N-{[2-(3H-imidazol-4-yl)-1-(1-isobutyl-pentylcarbamoyl)-ethylcarbamoyl]-methyl}-3-methyl-butyramide
Inchi KeyPAUDRDJDSVHLDY-MJDOZKDYSA-N
Inchi IDInChI=1S/C44H64N12O7/c1-8-9-12-30(15-25(2)3)53-42(61)37(18-32-21-46-24-50-32)54-38(58)22-48-44(63)39(26(4)5)56-40(59)27(6)51-41(60)35(16-29-19-47-34-14-11-10-13-33(29)34)55-43(62)36(52-28(7)57)17-31-20-45-23-49-31/h10-11,13-14,19-21,23-27,30,35-37,39,47H,8-9,12,15-18,22H2,1-7H3,(H,45,49)(H,46,50)(H,48,63)(H,51,60)(H,52,57)(H,53,61)(H,54,58)(H,55,62)(H,56,59)/t27-,30+,35-,36-,37-,39-/m0/s1
PubChem CID44306525
ChEMBLCHEMBL294724
IUPHARN/A
BindingDB50012318
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
255160Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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