BDBM50096529 1'-[3-(3,4-dichlorophenyl)-4-methyl(4-nitrophenyl)sulfonamido-(3S)-butyl]spiro[2,3-dihydrobenzo[b]thiophene-1,1-dioxide-3,4'-(hexahydropyridine)]::CHEMBL313071

SMILES: CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=XFWDWTNIJAGIEH-JOCHJYFZSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50096529   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
CCR5/mu opioid receptor complex (Homo sapiens (Human))	BDBM50096529 (1'-[3-(3,4-dichlorophenyl)-4-methyl(4-nitrophenyl)...) Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-9-7-23(8-10-24)34(35)36)19-22(21-6-11-26(30)27(31)18-21)12-15-33-16-13-29(14-17-33)20-41(37,38)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at Homo sapiens (human) CCR5 receptor				Citation and Details Article DOI: 10.1007/s00044-011-9863-2 BindingDB Entry DOI: 10.7270/Q20Z765N
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50096529 (1'-[3-(3,4-dichlorophenyl)-4-methyl(4-nitrophenyl)...) Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-9-7-23(8-10-24)34(35)36)19-22(21-6-11-26(30)27(31)18-21)12-15-33-16-13-29(14-17-33)20-41(37,38)28-5-3-2-4-25(28)29/h2-11,18,22H,12-17,19-20H2,1H3/t22-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q29Z945C
					More data for this Ligand-Target Pair