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Ligand

Named[Val4]AVP
Molecular formulaC46H65N13O11S2
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1040.23
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-1.9
SynonymsCHEMBL221436
BDBM50205300
D0W3IQ
Inchi KeyKEBRFHAVFOSSOX-CDKUOFBKSA-N
Inchi IDInChI=1S/C46H65N13O11S2/c1-25(2)38-44(69)56-32(22-35(47)61)41(66)57-33(45(70)59-18-7-11-34(59)43(68)54-29(10-6-17-51-46(49)50)39(64)52-23-36(48)62)24-72-71-19-16-37(63)53-30(21-27-12-14-28(60)15-13-27)40(65)55-31(42(67)58-38)20-26-8-4-3-5-9-26/h3-5,8-9,12-15,25,29-34,38,60H,6-7,10-11,16-24H2,1-2H3,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,68)(H,55,65)(H,56,69)(H,57,66)(H,58,67)(H4,49,50,51)/t29-,30-,31-,32-,33-,34-,38-/m0/s1
PubChem CID44419025
ChEMBLCHEMBL221436
IUPHARN/A
BindingDB50205300
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: 8
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
166898Oxytocin receptorP30559OXTRHomo sapiens (Human)389
166901Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
166902Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
166905Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
166899Vasopressin V1b receptorP48974Avpr1bRattus norvegicus (Rat)425
166900Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
166903Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371
166904Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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