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Ligand

NameCHEMBL330022
Molecular formulaC41H61N11O12S2
IUPAC name(2S)-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
Molecular weight964.124
Hydrogen bond acceptor14
Hydrogen bond donor9
XlogP-3.0
SynonymsBDBM50030077
[Mca1,D-Tyr(OMe)2,Sar7]AVT
Inchi KeyDWLPWFSRJAVSAY-NHMRECPWSA-N
Inchi IDInChI=1S/C41H61N11O12S2/c1-5-22(2)35-39(61)47-25(12-13-30(42)53)36(58)48-27(18-31(43)54)37(59)49-28(40(62)52-15-6-7-29(52)41(63)51(3)20-34(57)45-19-32(44)55)21-66-65-16-14-33(56)46-26(38(60)50-35)17-23-8-10-24(64-4)11-9-23/h8-11,22,25-29,35H,5-7,12-21H2,1-4H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,56)(H,47,61)(H,48,58)(H,49,59)(H,50,60)/t22-,25-,26-,27-,28+,29-,35-/m0/s1
PubChem CID44321134
ChEMBLCHEMBL330022
IUPHARN/A
BindingDB50030077
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
70684Oxytocin receptorP30559OXTRHomo sapiens (Human)389
70683Vasopressin V2 receptorP48044AVPR2Bos taurus (Bovine)370

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