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Ligand

NameCHEMBL3104639
Molecular formulaC47H62IN9O10S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-[(4-iodophenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Molecular weight1104.09
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP0.7
SynonymsBDBM50445380
SCHEMBL15686542
Inchi KeyDYSIDVGQAIMCML-ZFCHPTNPSA-N
Inchi IDInChI=1S/C47H62IN9O10S2/c1-26(2)39(47(66)67)57-46(65)38-25-69-68-24-37(55-40(59)27(3)50)45(64)54-34(21-28-9-5-4-6-10-28)43(62)53-35(22-29-12-16-31(48)17-13-29)42(61)51-33(11-7-8-20-49)41(60)52-36(44(63)56-38)23-30-14-18-32(58)19-15-30/h4-6,9-10,12-19,26-27,33-39,58H,7-8,11,20-25,49-50H2,1-3H3,(H,51,61)(H,52,60)(H,53,62)(H,54,64)(H,55,59)(H,56,63)(H,57,65)(H,66,67)/t27-,33-,34-,35-,36-,37-,38-,39-/m0/s1
PubChem CID72793526
ChEMBLCHEMBL3104639
IUPHARN/A
BindingDB50445380
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
72235Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386
72236Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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