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Ligand

NameCHEMBL3229638
Molecular formulaC46H71N11O12S2
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1034.26
Hydrogen bond acceptor14
Hydrogen bond donor10
XlogP-0.8
SynonymsN/A
Inchi KeyBSYMJBOYGSOMOO-DTRKZRJBSA-N
Inchi IDInChI=1S/C46H71N11O12S2/c1-8-25(4)38-44(67)52-28(15-16-34(47)58)40(63)53-31(20-35(48)59)41(64)55-32(45(68)57-17-9-10-33(57)43(66)54-29(18-24(2)3)39(62)50-22-36(49)60)23-70-71-46(5,6)21-37(61)51-30(42(65)56-38)19-26-11-13-27(69-7)14-12-26/h11-14,24-25,28-33,38H,8-10,15-23H2,1-7H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
PubChem CID90669122
ChEMBLCHEMBL3229638
IUPHARN/A
BindingDBN/A
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
32105Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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