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Ligand

NameCHEMBL433893
Molecular formulaC48H61N7O10
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-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 weight896.055
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP5.3
SynonymsBDBM50281581
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-4-phenyl-butyrylamino]-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
Inchi KeyITBLEVAKYQPLEL-ZFXQIIMLSA-N
Inchi IDInChI=1S/C48H61N7O10/c1-6-28(3)41(46(62)53-39(48(64)65)25-33-27-49-35-21-15-14-20-34(33)35)55-47(63)42(29(4)7-2)54-45(61)38(26-40(57)58)52-43(59)36(23-22-31-16-10-8-11-17-31)51-44(60)37(50-30(5)56)24-32-18-12-9-13-19-32/h8-21,27-29,36-39,41-42,49H,6-7,22-26H2,1-5H3,(H,50,56)(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H,57,58)(H,64,65)/t28-,29-,36+,37-,38+,39+,41+,42+/m1/s1
PubChem CID44366009
ChEMBLCHEMBL433893
IUPHARN/A
BindingDB50281581
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
141186Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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