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Ligand

NameCHEMBL3315153
Molecular formulaC51H65N11O13S2
IUPAC name(2S)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-7-[(4-nitrophenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Molecular weight1104.27
Hydrogen bond acceptor17
Hydrogen bond donor12
XlogP-2.5
SynonymsBDBM50048706
Inchi KeyKXQYUOZOEWMYKT-MSYIYWSESA-N
Inchi IDInChI=1S/C51H65N11O13S2/c1-27(2)41(50(72)73)60-48(70)39-26-76-77-51(3,4)42(61-43(65)33(53)24-40(63)64)49(71)58-37(21-28-11-6-5-7-12-28)45(67)57-38(23-30-25-54-34-14-9-8-13-32(30)34)47(69)55-35(15-10-20-52)44(66)56-36(46(68)59-39)22-29-16-18-31(19-17-29)62(74)75/h5-9,11-14,16-19,25,27,33,35-39,41-42,54H,10,15,20-24,26,52-53H2,1-4H3,(H,55,69)(H,56,66)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,61,65)(H,63,64)(H,72,73)/t33-,35-,36-,37-,38+,39-,41-,42+/m0/s1
PubChem CID118708018
ChEMBLCHEMBL3315153
IUPHARN/A
BindingDB50048706
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
448813Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389
448814Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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