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Ligand

NameCHEMBL1651826
Molecular formulaC69H80N14O9S2
IUPAC name4-[3-[[2-[[1-[2-[2-[2-[2-[2-[4-[[4-[(4R)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
Molecular weight1313.61
Hydrogen bond acceptor19
Hydrogen bond donor5
XlogP8.2
SynonymsBDBM50335472
(R)-4-(3-(2-((1-(14-(4-((4-(1-acetyl-6-biphenyl-4-ylcarboxamido-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy)methyl)-1H-1,2,3-triazol-1-yl)-3,6,9,12-tetraoxatetradecyl)-1H-1,2,3-triazol-4-yl)methylamino)-2-oxoethylamino)phenyl)-5-amino-N-tert-b
Inchi KeyMJFLMQSEBMRCRT-UPFDQZFOSA-N
Inchi IDInChI=1S/C69H80N14O9S2/c1-45(84)83-57-26-23-52(73-63(86)48-19-17-47(18-20-48)46-13-10-9-11-14-46)38-56(57)69(7,44-68(83,5)6)50-21-24-55(25-22-50)92-43-54-42-82(80-78-54)28-30-89-32-34-91-36-35-90-33-31-88-29-27-81-41-53(77-79-81)39-72-58(85)40-71-51-16-12-15-49(37-51)61-59-60(70)62(64(87)76-67(2,3)4)94-65(59)75-66(74-61)93-8/h9-26,37-38,41-42,71H,27-36,39-40,43-44,70H2,1-8H3,(H,72,85)(H,73,86)(H,76,87)/t69-/m1/s1
PubChem CID53324743
ChEMBLCHEMBL1651826
IUPHARN/A
BindingDB50335472
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
206764Follicle-stimulating hormone receptorP23945FSHRHomo sapiens (Human)695
206765Lutropin-choriogonadotropic hormone receptorP22888LHCGRHomo sapiens (Human)699

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