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Ligand

NameCHEMBL408574
Molecular formulaC48H59N7O10
IUPAC name(3S)-3-[[2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]acetyl]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 weight894.039
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP4.3
SynonymsBDBM50285136
(S)-3-{2-[(R)-2-Acetylamino-2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-acetylamino]-acetylamino}-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
Inchi KeyHTQIQEVLRNVBKN-MXDWFSFYSA-N
Inchi IDInChI=1S/C48H59N7O10/c1-6-26(3)41(46(62)53-37(48(64)65)22-31-24-49-35-19-13-12-16-32(31)35)55-47(63)42(27(4)7-2)54-44(60)36(23-39(58)59)52-38(57)25-50-45(61)43(51-28(5)56)40-33-17-10-8-14-29(33)20-21-30-15-9-11-18-34(30)40/h8-19,24,26-27,36-37,40-43,49H,6-7,20-23,25H2,1-5H3,(H,50,61)(H,51,56)(H,52,57)(H,53,62)(H,54,60)(H,55,63)(H,58,59)(H,64,65)/t26-,27-,36-,37-,41-,42-,43+/m0/s1
PubChem CID44304598
ChEMBLCHEMBL408574
IUPHARN/A
BindingDB50285136
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
123746Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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