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Ligand

NameCHEMBL386778
Molecular formulaC51H63N7O12
IUPAC name(4S)-4-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-5-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight966.102
Hydrogen bond acceptor12
Hydrogen bond donor10
XlogP4.6
SynonymsBDBM50285132
4-[2-carboxy-1-(1-{1-[1-carboxy-2-(1H-3-indolyl)ethylcarbamoyl]-2-methylbutylcarbamoyl}-2-methylbutylcarbamoyl)ethylcarbamoyl]-4-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]butanoic acid
Inchi KeyHLLCEKGMCSFZNU-JDODLCSSSA-N
Inchi IDInChI=1S/C51H63N7O12/c1-6-27(3)43(48(66)56-39(51(69)70)24-32-26-52-36-19-13-12-16-33(32)36)58-49(67)44(28(4)7-2)57-47(65)38(25-41(62)63)55-46(64)37(22-23-40(60)61)54-50(68)45(53-29(5)59)42-34-17-10-8-14-30(34)20-21-31-15-9-11-18-35(31)42/h8-19,26-28,37-39,42-45,52H,6-7,20-25H2,1-5H3,(H,53,59)(H,54,68)(H,55,64)(H,56,66)(H,57,65)(H,58,67)(H,60,61)(H,62,63)(H,69,70)/t27-,28-,37-,38-,39-,43-,44-,45+/m0/s1
PubChem CID44304939
ChEMBLCHEMBL386778
IUPHARN/A
BindingDB50285132
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
118013Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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