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Ligand

NameCHEMBL3354598
Molecular formulaC49H71N11O12S
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-(2-phenylethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1038.23
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP0.0
SynonymsBDBM50044682
Inchi KeyBWNAYWOWQSTEQG-ASIWTYMMSA-N
Inchi IDInChI=1S/C49H71N11O12S/c1-5-29(4)43-48(71)56-33(15-16-38(50)62)45(68)58-37(25-39(51)63)46(69)57-34(18-21-73-22-19-41(65)54-36(47(70)59-43)24-31-11-13-32(61)14-12-31)49(72)60(20-17-30-9-7-6-8-10-30)27-42(66)55-35(23-28(2)3)44(67)53-26-40(52)64/h6-14,28-29,33-37,43,61H,5,15-27H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,69)(H,58,68)(H,59,70)/t29-,33-,34-,35-,36-,37-,43-/m0/s1
PubChem CID118720286
ChEMBLCHEMBL3354598
IUPHARN/A
BindingDB50044682
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
443033Oxytocin receptorP30559OXTRHomo sapiens (Human)389
443031Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
443030Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
443032Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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