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Ligand

NameCHEMBL79504
Molecular formulaC29H32Cl2N2O3S2
IUPAC nameN-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
Molecular weight591.606
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP5.5
Synonyms(2S)-2-(3,4-dichlorophenyl)-1-[(N-methyl-N-phenylsulfonyl)amino]-4-[spiro(2,3-dihydrobenzthiophene-3,40-piperidin-10-yl)]butane S-oxide
BDBM50096515
1'-[(3S)-3-(3,4-Dichlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl]spiro[1-benzothiophene-3(2H),4'-piperidine]1-oxide
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
1''-[3-(3,4-dichlorophenyl)-4-methyl(phenyl)sulfonamido-(3S)-butyl]spiro[1-oxo-2,3-dihydrobenzo[b]thiophene-3,4''-(hexahydropyridine)]
[ Show all ]
Inchi KeyAKMPPEHIIYDFBC-FIPDIQNESA-N
Inchi IDInChI=1S/C29H32Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-,37?/m1/s1
PubChem CID471179
ChEMBLCHEMBL79504
IUPHARN/A
BindingDB50096515
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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
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GLASS IDNameUniProtGeneSpeciesLength
7699C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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