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Ligand

NameCHEMBL424934
Molecular formulaC64H103N23O16S2
IUPAC name(4R,7S,10S,13S,16S,19S,22S,25R)-7,19-bis(4-aminobutyl)-25-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-10,22-bis[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-13-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
Molecular weight1514.79
Hydrogen bond acceptor23
Hydrogen bond donor23
XlogP-6.9
SynonymsBDBM50106468
Inchi KeyBOOYIIHOMIIRQN-MNUBKGRXSA-N
Inchi IDInChI=1S/C64H103N23O16S2/c1-35-53(94)81-42(21-13-25-73-63(69)70)55(96)83-41(20-10-12-24-66)58(99)86-46(52(68)93)33-104-105-34-47(61(102)84-43(22-14-26-74-64(71)72)56(97)82-40(19-9-11-23-65)57(98)85-45(32-88)60(101)78-35)80-50(92)31-77-62(103)51(36(2)89)87-59(100)44(28-38-17-7-4-8-18-38)79-49(91)30-75-48(90)29-76-54(95)39(67)27-37-15-5-3-6-16-37/h3-8,15-18,35-36,39-47,51,88-89H,9-14,19-34,65-67H2,1-2H3,(H2,68,93)(H,75,90)(H,76,95)(H,77,103)(H,78,101)(H,79,91)(H,80,92)(H,81,94)(H,82,97)(H,83,96)(H,84,102)(H,85,98)(H,86,99)(H,87,100)(H4,69,70,73)(H4,71,72,74)/t35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
PubChem CID25077910
ChEMBLCHEMBL424934
IUPHARN/A
BindingDB50106468
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
28999Nociceptin receptorP41146OPRL1Homo sapiens (Human)370

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