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Ligand

NameCHEMBL1819552
Molecular formulaC39H67N13O11S2
IUPAC name(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(2,2-dimethylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight958.165
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-4.4
SynonymsBDBM50350885
Inchi KeyBJOIQOYXLZOPSG-IHEWHSJKSA-N
Inchi IDInChI=1S/C39H67N13O11S2/c1-6-19(2)30-37(62)47-21(9-10-27(42)53)33(58)48-23(14-28(43)54)34(59)50-25(18-65-64-17-20(41)31(56)49-24(35(60)51-30)15-39(3,4)5)38(63)52-13-7-8-26(52)36(61)46-22(11-12-40)32(57)45-16-29(44)55/h19-26,30H,6-18,40-41H2,1-5H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,62)(H,48,58)(H,49,56)(H,50,59)(H,51,60)/t19-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
PubChem CID53362911
ChEMBLCHEMBL1819552
IUPHARN/A
BindingDB50350885
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
25319Oxytocin receptorP30559OXTRHomo sapiens (Human)389
25317Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
25318Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
25316Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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