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Ligand

NameCHEMBL1817690
Molecular formulaC44H69N13O12S2
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)-16-benzyl-13-[(2S)-butan-2-yl]-10-[3-[methoxy(methyl)amino]-3-oxopropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1036.23
Hydrogen bond acceptor16
Hydrogen bond donor11
XlogP-3.5
SynonymsBDBM50350892
Inchi KeyAMZPRFFYULYJOF-PFCVTPPASA-N
Inchi IDInChI=1S/C44H69N13O12S2/c1-5-24(2)36-43(67)51-28(15-16-35(60)56(3)69-4)39(63)53-30(20-33(47)58)40(64)54-31(23-71-70-22-26(46)37(61)52-29(41(65)55-36)19-25-11-7-6-8-12-25)44(68)57-18-10-14-32(57)42(66)50-27(13-9-17-45)38(62)49-21-34(48)59/h6-8,11-12,24,26-32,36H,5,9-10,13-23,45-46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,62)(H,50,66)(H,51,67)(H,52,61)(H,53,63)(H,54,64)(H,55,65)/t24-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
PubChem CID53362156
ChEMBLCHEMBL1817690
IUPHARN/A
BindingDB50350892
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
9381Oxytocin receptorP30559OXTRHomo sapiens (Human)389
9378Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
9380Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
9379Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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