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Ligand

NameCHEMBL304260
Molecular formulaC49H61N7O10
IUPAC name(4S)-4-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-methylpentanoyl]amino]-5-[[2-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Molecular weight908.066
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP4.7
SynonymsBDBM50285158
(S)-4-{(S)-2-[(R)-2-Acetylamino-2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-acetylamino]-4-methyl-pentanoylamino}-4-[({(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-methyl)-carbamoyl]-butyric acid
Inchi KeyAACCBXJXNOWUHM-ZAKDVXCESA-N
Inchi IDInChI=1S/C49H61N7O10/c1-6-28(4)43(47(63)55-39(49(65)66)24-32-25-50-36-18-12-11-15-33(32)36)56-40(58)26-51-45(61)37(21-22-41(59)60)53-46(62)38(23-27(2)3)54-48(64)44(52-29(5)57)42-34-16-9-7-13-30(34)19-20-31-14-8-10-17-35(31)42/h7-18,25,27-28,37-39,42-44,50H,6,19-24,26H2,1-5H3,(H,51,61)(H,52,57)(H,53,62)(H,54,64)(H,55,63)(H,56,58)(H,59,60)(H,65,66)/t28-,37-,38-,39-,43-,44+/m0/s1
PubChem CID44304696
ChEMBLCHEMBL304260
IUPHARN/A
BindingDB50285158
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.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
48Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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