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Ligand

NameCHEMBL366473
Molecular formulaC46H68N10O9S2
IUPAC name(2S)-2-[[(10S,13R,16S,19R,22S)-13-(2-aminoethyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight969.231
Hydrogen bond acceptor13
Hydrogen bond donor10
XlogP0.0
SynonymsBDBM50020668
2-{[13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaaza-spiro[5.19]pentacosane-10-carbonyl]-amino}-5-guanidino-pentanoic acid
Inchi KeyJYYSSAYHAJOHCP-AAWUYQRGSA-N
Inchi IDInChI=1S/C46H68N10O9S2/c1-4-65-31-17-15-30(16-18-31)25-34-40(59)54-35(24-29-12-7-5-8-13-29)41(60)56-38(28(2)3)43(62)52-32(19-22-47)39(58)55-36(42(61)53-33(44(63)64)14-11-23-50-45(48)49)27-66-67-46(26-37(57)51-34)20-9-6-10-21-46/h5,7-8,12-13,15-18,28,32-36,38H,4,6,9-11,14,19-27,47H2,1-3H3,(H,51,57)(H,52,62)(H,53,61)(H,54,59)(H,55,58)(H,56,60)(H,63,64)(H4,48,49,50)/t32-,33+,34+,35-,36-,38+/m1/s1
PubChem CID44386687
ChEMBLCHEMBL366473
IUPHARN/A
BindingDB50020668
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
163474Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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