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Ligand

NameCHEMBL428167
Molecular formulaC55H88N20O14
IUPAC name(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[2-(benzylamino)acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
Molecular weight1253.44
Hydrogen bond acceptor18
Hydrogen bond donor20
XlogP-6.5
SynonymsN/A
Inchi KeyBJKJDJZTQMDULJ-RYENBGSASA-N
Inchi IDInChI=1S/C55H88N20O14/c1-31(68-43(80)29-67-53(89)45(33(3)77)75-51(87)39(24-34-14-6-4-7-15-34)70-44(81)28-66-42(79)27-65-41(78)26-62-25-35-16-8-5-9-17-35)47(83)72-38(20-13-23-64-55(60)61)49(85)73-37(18-10-11-21-56)50(86)74-40(30-76)52(88)69-32(2)48(84)71-36(46(57)82)19-12-22-63-54(58)59/h4-9,14-17,31-33,36-40,45,62,76-77H,10-13,18-30,56H2,1-3H3,(H2,57,82)(H,65,78)(H,66,79)(H,67,89)(H,68,80)(H,69,88)(H,70,81)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,87)(H4,58,59,63)(H4,60,61,64)/t31-,32-,33+,36-,37-,38-,39-,40-,45-/m0/s1
PubChem CID10630213
ChEMBLCHEMBL428167
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
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GLASS IDNameUniProtGeneSpeciesLength
25218Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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