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Ligand

NameCHEMBL2373067
Molecular formulaC70H88N16O15S2
IUPAC name(2S)-2-[[(2S)-6-amino-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular weight1457.69
Hydrogen bond acceptor19
Hydrogen bond donor17
XlogP3.0
SynonymsN/A
Inchi KeyMYQZUJNXYUDBBH-LDYASBLLSA-N
Inchi IDInChI=1S/C70H88N16O15S2/c1-35(2)25-52(65(96)81-49(60(73)91)22-24-103-6)83-66(97)54(28-40-32-74-34-77-40)80-58(90)33-76-67(98)59(36(3)4)86-61(92)37(5)78-64(95)53(26-38-31-75-48-12-8-7-11-43(38)48)84-63(94)51(20-21-57(72)89)82-62(93)50(13-9-10-23-71)85-69(102)79-39-14-17-45-44(27-39)68(99)101-70(45)46-18-15-41(87)29-55(46)100-56-30-42(88)16-19-47(56)70/h7-8,11-12,14-19,27,29-32,34-37,49-54,59,75,87-88H,9-10,13,20-26,28,33,71H2,1-6H3,(H2,72,89)(H2,73,91)(H,74,77)(H,76,98)(H,78,95)(H,80,90)(H,81,96)(H,82,93)(H,83,97)(H,84,94)(H,86,92)(H2,79,85,102)/t37-,49+,50-,51-,52-,53-,54-,59-/m0/s1
PubChem CID73351842
ChEMBLCHEMBL2373067
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
217363Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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