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Ligand

NameCHEMBL374468
Molecular formulaC51H66N10O12S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-19-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Molecular weight1075.27
Hydrogen bond acceptor16
Hydrogen bond donor13
XlogP-2.4
SynonymsBDBM50002725
Inchi KeyACEWBODGJVLUTA-NVHWWMOMSA-N
Inchi IDInChI=1S/C51H66N10O12S2/c1-28(2)43(51(72)73)61-50(71)41-27-75-74-26-40(59-45(66)36(53-3)24-42(63)64)49(70)57-37(21-29-11-5-4-6-12-29)46(67)58-39(23-31-25-54-34-14-8-7-13-33(31)34)48(69)55-35(15-9-10-20-52)44(65)56-38(47(68)60-41)22-30-16-18-32(62)19-17-30/h4-8,11-14,16-19,25,28,35-41,43,53-54,62H,9-10,15,20-24,26-27,52H2,1-3H3,(H,55,69)(H,56,65)(H,57,70)(H,58,67)(H,59,66)(H,60,68)(H,61,71)(H,63,64)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,43-/m0/s1
PubChem CID11995367
ChEMBLCHEMBL374468
IUPHARN/A
BindingDB50002725
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
1489Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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