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Ligand

NameCHEMBL1817769
Molecular formulaC39H65N13O11S2
IUPAC name(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(cyclopentylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight956.149
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-4.2
SynonymsBDBM50350904
Inchi KeyCKMDIWZLFAHZIL-DSMBUKBGSA-N
Inchi IDInChI=1S/C39H65N13O11S2/c1-3-19(2)31-38(62)49-25(15-29(43)54)34(58)48-24(14-28(42)53)35(59)50-26(18-65-64-17-21(41)32(56)47-23(36(60)51-31)13-20-7-4-5-8-20)39(63)52-12-6-9-27(52)37(61)46-22(10-11-40)33(57)45-16-30(44)55/h19-27,31H,3-18,40-41H2,1-2H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,56)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t19-,21-,22-,23-,24-,25-,26-,27-,31-/m0/s1
PubChem CID53362915
ChEMBLCHEMBL1817769
IUPHARN/A
BindingDB50350904
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
44244Oxytocin receptorP30559OXTRHomo sapiens (Human)389
44242Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
44241Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
44243Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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