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Ligand

NameCHEMBL2369525
Molecular formulaC56H82N12O10S2
IUPAC name(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-20,20-dicyclopentyl-16-[(4-ethoxyphenyl)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 weight1147.47
Hydrogen bond acceptor13
Hydrogen bond donor10
XlogP3.0
SynonymsBDBM50226416
Inchi KeyHXLZHGSDMHVARV-BDLUSVDQSA-N
Inchi IDInChI=1S/C56H82N12O10S2/c1-4-78-38-24-22-35(23-25-38)29-40-49(72)64-41(28-34-14-6-5-7-15-34)51(74)67-47(33(2)3)53(76)65-42(30-45(57)69)50(73)66-43(32-79-80-56(31-46(70)62-40,36-16-8-9-17-36)37-18-10-11-19-37)54(77)68-27-13-21-44(68)52(75)63-39(48(58)71)20-12-26-61-55(59)60/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,57,69)(H2,58,71)(H,62,70)(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H,67,74)(H4,59,60,61)/t39-,40+,41-,42-,43-,44-,47-/m0/s1
PubChem CID73351491
ChEMBLCHEMBL2369525
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
126390Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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