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Ligand

NameBDBM50016762
Molecular formulaC48H72N10O8S2
IUPAC name(11S,14R,17S,20R,23R)-14-(2-amino-2-oxoethyl)-20-benzyl-N-[5-(1,2-diaminoethylideneamino)pentyl]-23-[(4-ethoxyphenyl)methyl]-13,16,19,22,25-pentaoxo-17-propan-2-yl-7,9-dithia-12,15,18,21,24-pentazaspiro[5.20]hexacosane-11-carboxamide
Molecular weight981.286
Hydrogen bond acceptor12
Hydrogen bond donor9
XlogP2.8
Synonyms20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carboxylic acid [5-(1-amino-2-imino-ethylamino)-pentyl]-amide
Inchi KeyINBWWHKGLOEOOU-LBEKMLKGSA-N
Inchi IDInChI=1S/C48H72N10O8S2/c1-4-66-34-18-16-33(17-19-34)25-35-44(62)55-36(24-32-14-8-5-9-15-32)46(64)58-42(31(2)3)47(65)56-37(26-40(51)59)45(63)57-38(43(61)53-23-13-7-12-22-52-39(50)28-49)29-67-30-68-48(27-41(60)54-35)20-10-6-11-21-48/h5,8-9,14-19,31,35-38,42H,4,6-7,10-13,20-30,49H2,1-3H3,(H2,50,52)(H2,51,59)(H,53,61)(H,54,60)(H,55,62)(H,56,65)(H,57,63)(H,58,64)/t35-,36-,37-,38-,42+/m1/s1
PubChem CID91928933
ChEMBLN/A
IUPHARN/A
BindingDB50016762
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
137115Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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