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Ligand

NameCHEMBL3354586
Molecular formulaC46H73N11O12S
IUPAC name(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1004.22
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP-0.2
SynonymsBDBM50044733
Inchi KeyBCZNWIGBGJBZBD-SFKWGLIHSA-N
Inchi IDInChI=1S/C46H73N11O12S/c1-6-8-9-18-57(25-39(63)52-32(21-26(3)4)41(64)50-24-37(49)61)46(69)31-16-19-70-20-17-38(62)51-33(22-28-10-12-29(58)13-11-28)44(67)56-40(27(5)7-2)45(68)53-30(14-15-35(47)59)42(65)55-34(23-36(48)60)43(66)54-31/h10-13,26-27,30-34,40,58H,6-9,14-25H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,66)(H,55,65)(H,56,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1
PubChem CID118720276
ChEMBLCHEMBL3354586
IUPHARN/A
BindingDB50044733
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
442491Oxytocin receptorP30559OXTRHomo sapiens (Human)389
442490Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
442488Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
442489Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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