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Ligand

NameCHEMBL266643
Molecular formulaC51H73N13O10S2
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19,22-dibenzyl-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1092.35
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP0.1
SynonymsBDBM50407347
Inchi KeyAUPQOJCSCYBFTO-LWBAHHHCSA-N
Inchi IDInChI=1S/C51H73N13O10S2/c1-30(2)42-48(73)61-36(26-39(52)65)45(70)62-37(49(74)64-23-13-19-38(64)47(72)59-33(18-12-22-56-50(54)55)43(68)57-28-40(53)66)29-75-76-51(20-10-5-11-21-51)27-41(67)58-34(24-31-14-6-3-7-15-31)44(69)60-35(46(71)63-42)25-32-16-8-4-9-17-32/h3-4,6-9,14-17,30,33-38,42H,5,10-13,18-29H2,1-2H3,(H2,52,65)(H2,53,66)(H,57,68)(H,58,67)(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)(H4,54,55,56)/t33-,34+,35+,36+,37-,38-,42-/m0/s1
PubChem CID44294474
ChEMBLCHEMBL266643
IUPHARN/A
BindingDB50407347
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14874Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
14875Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
14876Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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