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Ligand

NameCHEMBL1817692
Molecular formulaC41H63N13O11S2
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-7,10-bis(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight978.155
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-4.5
SynonymsBDBM50350839
Inchi KeyDFJXMBVISWEOGV-VIZGXHJBSA-N
Inchi IDInChI=1S/C41H63N13O11S2/c1-3-21(2)33-40(64)51-27(17-31(45)56)36(60)50-26(16-30(44)55)37(61)52-28(20-67-66-19-23(43)34(58)49-25(38(62)53-33)15-22-9-5-4-6-10-22)41(65)54-14-8-12-29(54)39(63)48-24(11-7-13-42)35(59)47-18-32(46)57/h4-6,9-10,21,23-29,33H,3,7-8,11-20,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,63)(H,49,58)(H,50,60)(H,51,64)(H,52,61)(H,53,62)/t21-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
PubChem CID53362203
ChEMBLCHEMBL1817692
IUPHARN/A
BindingDB50350839
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: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
58609Oxytocin receptorP30559OXTRHomo sapiens (Human)389
58611Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
58613Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
58610Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
58612Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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