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Ligand

NameCHEMBL1819541
Molecular formulaC42H65N13O12S2
IUPAC name(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1008.18
Hydrogen bond acceptor16
Hydrogen bond donor13
XlogP-4.5
SynonymsBDBM50350875
Inchi KeyBSNMLIXURUHBQK-BQGUCLBMSA-N
Inchi IDInChI=1S/C42H65N13O12S2/c1-3-21(2)34-41(66)50-26(12-13-31(45)57)37(62)52-28(17-32(46)58)38(63)53-29(20-69-68-19-24(44)35(60)51-27(39(64)54-34)16-22-8-10-23(56)11-9-22)42(67)55-15-5-7-30(55)40(65)49-25(6-4-14-43)36(61)48-18-33(47)59/h8-11,21,24-30,34,56H,3-7,12-20,43-44H2,1-2H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,65)(H,50,66)(H,51,60)(H,52,62)(H,53,63)(H,54,64)/t21-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
PubChem CID56658416
ChEMBLCHEMBL1819541
IUPHARN/A
BindingDB50350875
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
31819Oxytocin receptorP30559OXTRHomo sapiens (Human)389
31822Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
31821Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
31820Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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