Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 571.9 BDBM50488241

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50488241 (CHEMBL2281958) Show SMILES Cc1ccc(NC(=O)NCC2(O)CCC(Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)CC2)cc1 |(18.47,-46.37,;17.14,-47.15,;17.16,-48.69,;15.84,-49.48,;14.5,-48.72,;13.17,-49.5,;11.83,-48.74,;11.82,-47.2,;10.51,-49.53,;10.52,-51.07,;9.2,-51.85,;9.96,-53.18,;7.86,-52.62,;6.54,-51.86,;6.53,-50.32,;5.2,-49.56,;3.87,-50.33,;2.53,-49.57,;1.2,-50.34,;-.13,-49.57,;1.2,-51.88,;2.54,-52.65,;3.87,-51.88,;5.21,-52.65,;5.21,-54.19,;6.54,-54.96,;6.54,-56.49,;7.87,-57.26,;9.21,-56.49,;10.54,-57.25,;9.2,-54.94,;7.86,-54.18,;7.86,-49.54,;9.2,-50.31,;14.47,-47.18,;15.79,-46.4,)| Show InChI InChI=1S/C29H32BrClN2O3/c1-20-2-9-26(10-3-20)33-28(34)32-19-29(35)14-12-21(13-15-29)16-23-17-24(30)6-11-27(23)36-18-22-4-7-25(31)8-5-22/h2-11,17,21,35H,12-16,18-19H2,1H3,(H2,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	1.50E+3	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/s00044-012-0118-7 BindingDB Entry DOI: 10.7270/Q24J0J1F
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