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Ligand

NameCHEMBL405055
Molecular formulaC56H83N17O12S2
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-23-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1250.51
Hydrogen bond acceptor16
Hydrogen bond donor14
XlogP-3.0
SynonymsN/A
Inchi KeyBTACYYTUKRLXHP-SNQVBUBXSA-N
Inchi IDInChI=1S/C56H83N17O12S2/c1-72-42(28-33-16-18-34(74)19-17-33)52(84)70-38(27-32-11-4-2-5-12-32)49(81)67-37(20-21-43(57)75)48(80)69-39(29-44(58)76)50(82)71-40(31-86-87-56(30-45(72)77)22-6-3-7-23-56)53(85)73-26-10-15-41(73)51(83)68-36(14-9-25-65-55(62)63)47(79)66-35(46(59)78)13-8-24-64-54(60)61/h2,4-5,11-12,16-19,35-42,74H,3,6-10,13-15,20-31H2,1H3,(H2,57,75)(H2,58,76)(H2,59,78)(H,66,79)(H,67,81)(H,68,83)(H,69,80)(H,70,84)(H,71,82)(H4,60,61,64)(H4,62,63,65)/t35-,36-,37-,38+,39+,40+,41-,42-/m0/s1
PubChem CID44350546
ChEMBLCHEMBL405055
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
32171Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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