Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 498.0 BDBM50104230

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

Found 2 hits 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))	BDBM50104230 (CHEMBL79697 | N-[(S)-2-(3-Chloro-phenyl)-4-(4-phen...) Show SMILES CN(C[C@@H](CCN1CCN(CC1)c1ccccc1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C27H32ClN3O2S/c1-29(34(32,33)27-13-6-3-7-14-27)22-24(23-9-8-10-25(28)21-23)15-16-30-17-19-31(20-18-30)26-11-4-2-5-12-26/h2-14,21,24H,15-20,22H2,1H3/t24-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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))	BDBM50104230 (CHEMBL79697 | N-[(S)-2-(3-Chloro-phenyl)-4-(4-phen...) Show SMILES CN(C[C@@H](CCN1CCN(CC1)c1ccccc1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C27H32ClN3O2S/c1-29(34(32,33)27-13-6-3-7-14-27)22-24(23-9-8-10-25(28)21-23)15-16-30-17-19-31(20-18-30)26-11-4-2-5-12-26/h2-14,21,24H,15-20,22H2,1H3/t24-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells				Bioorg Med Chem Lett 11: 2469-73 (2001) BindingDB Entry DOI: 10.7270/Q26T0KWF
					More data for this Ligand-Target Pair