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Ligand

NameCHEMBL430906
Molecular formulaC45H56N8O13S3
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[3-(4-sulfooxyphenyl)propanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight1013.17
Hydrogen bond acceptor15
Hydrogen bond donor10
XlogP1.6
SynonymsBDBM50011545
Desamino-Tyr(SO3H)-Met-Gly-Trp-Met-Asp-Phe-NH2
Inchi KeyMJCQVODOVWSYPR-LTLCPEALSA-N
Inchi IDInChI=1S/C45H56N8O13S3/c1-67-20-18-33(49-38(54)17-14-27-12-15-30(16-13-27)66-69(63,64)65)42(59)48-26-39(55)50-36(23-29-25-47-32-11-7-6-10-31(29)32)44(61)51-34(19-21-68-2)43(60)53-37(24-40(56)57)45(62)52-35(41(46)58)22-28-8-4-3-5-9-28/h3-13,15-16,25,33-37,47H,14,17-24,26H2,1-2H3,(H2,46,58)(H,48,59)(H,49,54)(H,50,55)(H,51,61)(H,52,62)(H,53,60)(H,56,57)(H,63,64,65)/t33-,34-,35-,36-,37-/m0/s1
PubChem CID14888734
ChEMBLCHEMBL430906
IUPHARN/A
BindingDB50011545
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
206688Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
206689Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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