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Ligand

NameCHEMBL3354585
Molecular formulaC46H73N11O12S
IUPAC name(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-N-pentyl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
Molecular weight1004.22
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP-0.2
SynonymsBDBM50044734
Inchi KeyCOMIMQQIDBGQFG-SFKWGLIHSA-N
Inchi IDInChI=1S/C46H73N11O12S/c1-6-8-9-18-57(24-39(63)52-31(20-26(3)4)41(64)50-23-37(49)61)46(69)34-25-70-19-10-11-38(62)51-32(21-28-12-14-29(58)15-13-28)44(67)56-40(27(5)7-2)45(68)53-30(16-17-35(47)59)42(65)54-33(22-36(48)60)43(66)55-34/h12-15,26-27,30-34,40,58H,6-11,16-25H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1
PubChem CID118720275
ChEMBLCHEMBL3354585
IUPHARN/A
BindingDB50044734
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
443523Oxytocin receptorP30559OXTRHomo sapiens (Human)389
443524Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
443525Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
443526Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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