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Ligand

NameCHEMBL2373085
Molecular formulaC51H63N7O10
IUPAC name(3S)-3-[[(2S)-1-[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight934.104
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP5.4
SynonymsBDBM50285153
2-{1-[1-(2-carboxy-1-{1-[2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-2-methylcarboxamidoacetyl]tetrahydro-1H-2-pyrrolylcarboxamido}ethylcarboxamido)-2-methylbutylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
Inchi KeyGJDLXEPPTKJHNQ-DXCYWJGUSA-N
Inchi IDInChI=1S/C51H63N7O10/c1-6-28(3)43(48(64)55-39(51(67)68)25-33-27-52-37-20-13-12-17-34(33)37)57-49(65)44(29(4)7-2)56-46(62)38(26-41(60)61)54-47(63)40-21-14-24-58(40)50(66)45(53-30(5)59)42-35-18-10-8-15-31(35)22-23-32-16-9-11-19-36(32)42/h8-13,15-20,27-29,38-40,42-45,52H,6-7,14,21-26H2,1-5H3,(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H,60,61)(H,67,68)/t28-,29-,38-,39-,40-,43-,44-,45+/m0/s1
PubChem CID73351844
ChEMBLCHEMBL2373085
IUPHARN/A
BindingDB50285153
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
97814Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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