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Ligand

NameCHEMBL1793955
Molecular formulaC46H72N14O11S2
IUPAC name(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(2S)-butan-2-yl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide
Molecular weight1061.29
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-2.8
SynonymsBDBM50368886
Inchi KeyFLYYNGHZBWJEHS-DHTODDSISA-N
Inchi IDInChI=1S/C46H72N14O11S2/c1-4-26(2)38-43(70)57-30(20-27-12-7-5-8-13-27)41(68)55-29(15-16-33(47)61)40(67)56-31(21-34(48)62)42(69)58-32(25-72-73-46(22-36(64)59-38)17-9-6-10-18-46)44(71)60(3)24-37(65)54-28(14-11-19-52-45(50)51)39(66)53-23-35(49)63/h5,7-8,12-13,26,28-32,38H,4,6,9-11,14-25H2,1-3H3,(H2,47,61)(H2,48,62)(H2,49,63)(H,53,66)(H,54,65)(H,55,68)(H,56,67)(H,57,70)(H,58,69)(H,59,64)(H4,50,51,52)/t26-,28-,29-,30-,31-,32-,38-/m0/s1
PubChem CID56678404
ChEMBLCHEMBL1793955
IUPHARN/A
BindingDB50368886
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
81717Oxytocin receptorP30559OXTRHomo sapiens (Human)389
81716Vasopressin V2 receptorP48044AVPR2Bos taurus (Bovine)370

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