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Ligand

NameCHEMBL3808523
Molecular formulaC77H106N24O13
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanamide
Molecular weight1575.85
Hydrogen bond acceptor18
Hydrogen bond donor26
XlogP0.1
SynonymsBDBM50173130
Inchi KeyAXKZYCSDBWHWOZ-NUPJQHTASA-N
Inchi IDInChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
PubChem CID127043364
ChEMBLCHEMBL3808523
IUPHARN/A
BindingDB50173130
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: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
521968Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
521973Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
521969Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
521971Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
521972Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400
521970Nociceptin receptorP41146OPRL1Homo sapiens (Human)370

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