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Ligand

NameCHEMBL558950
Molecular formulaC57H77N13O10S2
IUPAC nameN-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[13-(2-amino-2-oxoethyl)-22-benzhydryl-19-benzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1168.44
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP1.5
SynonymsBDBM50414485
Inchi KeyBYXVZRTUXLLPFS-UHFFFAOYSA-N
Inchi IDInChI=1S/C57H77N13O10S2/c1-34(2)47-53(78)66-40(30-43(58)71)50(75)67-41(55(80)70-28-16-24-42(70)52(77)64-38(23-15-27-62-56(60)61)49(74)63-32-44(59)72)33-81-82-57(25-13-6-14-26-57)31-45(73)68-48(46(36-19-9-4-10-20-36)37-21-11-5-12-22-37)54(79)65-39(51(76)69-47)29-35-17-7-3-8-18-35/h3-5,7-12,17-22,34,38-42,46-48H,6,13-16,23-33H2,1-2H3,(H2,58,71)(H2,59,72)(H,63,74)(H,64,77)(H,65,79)(H,66,78)(H,67,75)(H,68,73)(H,69,76)(H4,60,61,62)
PubChem CID56668220
ChEMBLN/A
IUPHARN/A
BindingDB50414485
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
36184Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
36185Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424

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