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Ligand

NameCHEMBL414168
Molecular formulaC62H64N10O11
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight1125.25
Hydrogen bond acceptor12
Hydrogen bond donor13
XlogP2.6
SynonymsBDBM50289657
Inchi KeyYYFTVELAOGNGHT-YLMXJMPESA-N
Inchi IDInChI=1S/C62H64N10O11/c63-46(31-40-34-65-47-17-9-7-15-44(40)47)56(76)67-49(27-36-11-3-1-4-12-36)57(77)68-50(28-37-13-5-2-6-14-37)59(79)71-53(33-55(64)75)61(81)70-51(29-38-19-23-42(73)24-20-38)58(78)69-52(30-39-21-25-43(74)26-22-39)60(80)72-54(62(82)83)32-41-35-66-48-18-10-8-16-45(41)48/h1-26,34-35,46,49-54,65-66,73-74H,27-33,63H2,(H2,64,75)(H,67,76)(H,68,77)(H,69,78)(H,70,81)(H,71,79)(H,72,80)(H,82,83)/t46-,49-,50-,51-,52-,53-,54-/m0/s1
PubChem CID44293229
ChEMBLCHEMBL414168
IUPHARN/A
BindingDB50289657
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
422180Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441

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