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Ligand

NameCHEMBL440986
Molecular formulaC49H72N14O9S
IUPAC name(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanamide
Molecular weight1033.26
Hydrogen bond acceptor12
Hydrogen bond donor12
XlogP2.3
Synonyms(CH3)CCO-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
BDBM50012314
D07OAR
Inchi KeyPKBMJVZFJGPSPI-MEIFHOCSSA-N
Inchi IDInChI=1S/C49H72N14O9S/c1-26(2)16-35(44(68)59-34(41(50)65)14-15-73-9)60-45(69)37(18-30-21-51-24-55-30)58-39(64)23-54-47(71)40(27(3)4)63-42(66)28(5)57-43(67)36(17-29-20-53-33-13-11-10-12-32(29)33)61-46(70)38(19-31-22-52-25-56-31)62-48(72)49(6,7)8/h10-13,20-22,24-28,34-38,40,53H,14-19,23H2,1-9H3,(H2,50,65)(H,51,55)(H,52,56)(H,54,71)(H,57,67)(H,58,64)(H,59,68)(H,60,69)(H,61,70)(H,62,72)(H,63,66)/t28-,34-,35-,36-,37-,38-,40-/m0/s1
PubChem CID44306414
ChEMBLCHEMBL440986
IUPHARN/A
BindingDB50012314
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
261724Gastrin-releasing peptide receptorP21729GrprMus musculus (Mouse)384

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