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Ligand

NameCHEMBL1631933
Molecular formulaC64H114N26O18
IUPAC name(2S,5S,8S,11S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-11-carbamoyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4-aminobutyl)-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
Molecular weight1535.78
Hydrogen bond acceptor23
Hydrogen bond donor25
XlogP-11.5
SynonymsBDBM50417553
Inchi KeyIUZLWPFADRWPOI-AWSRYXRKSA-N
Inchi IDInChI=1S/C64H114N26O18/c1-34(92)79-35-17-5-10-27-76-50(96)32-45(89-62(108)46(33-91)90-58(104)38(16-4-9-25-67)82-55(101)40(84-52(35)98)19-12-28-77-63(71)72)61(107)85-41(20-13-29-78-64(73)74)56(102)80-36(14-2-7-23-65)53(99)83-39-18-6-11-26-75-49(95)31-43(51(70)97)87-59(105)42(21-22-47(68)93)86-60(106)44(30-48(69)94)88-57(103)37(81-54(39)100)15-3-8-24-66/h35-46,91H,2-33,65-67H2,1H3,(H2,68,93)(H2,69,94)(H2,70,97)(H,75,95)(H,76,96)(H,79,92)(H,80,102)(H,81,100)(H,82,101)(H,83,99)(H,84,98)(H,85,107)(H,86,106)(H,87,105)(H,88,103)(H,89,108)(H,90,104)(H4,71,72,77)(H4,73,74,78)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
PubChem CID49851183
ChEMBLCHEMBL1631933
IUPHARN/A
BindingDB50417553
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
142473Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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