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BDBM50096513 1-oxo-1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihydrobenzo[b]thiophene-3,4'-(hexahydropyridine)]-1-yl-(2S)-butyl]-1N-methyl-2-phenylacetamide::1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihydrobenzo[b]thiophene-3,4'-(hexahydropyridine)]-1-yl-(2S)-butyl]-1-oxide-1N-methyl-2-phenylacetamide::CHEMBL314342

SMILES: CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1

InChI Key: InChIKey=NJTRIIAWECXRRV-PNRFPLAFSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50096513   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096513
PNG
(1-oxo-1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihyd...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C31H34Cl2N2O2S/c1-34(30(36)19-23-7-3-2-4-8-23)21-25(24-11-12-27(32)28(33)20-24)13-16-35-17-14-31(15-18-35)22-38(37)29-10-6-5-9-26(29)31/h2-12,20,25H,13-19,21-22H2,1H3/t25-,38?/m1/s1
PDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radiolig...


Bioorg Med Chem Lett 11: 3099-102 (2001)


Article DOI: 10.1016/s0960-894x(01)00654-0
BindingDB Entry DOI: 10.7270/Q2KK9B26
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096513
PNG
(1-oxo-1N-[2-(3,4-dichlorophenyl)-4-spiro[2,3-dihyd...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C31H34Cl2N2O2S/c1-34(30(36)19-23-7-3-2-4-8-23)21-25(24-11-12-27(32)28(33)20-24)13-16-35-17-14-31(15-18-35)22-38(37)29-10-6-5-9-26(29)31/h2-12,20,25H,13-19,21-22H2,1H3/t25-,38?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


Article DOI: 10.1016/s0960-894x(00)00637-5
BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair